openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / K_CA13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name           K_CA13
Log.print             off            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     K_CA13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             19
max.occupied.N           4
total.electron        19.0
valence.electron       9.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  0.0
 4   1.0  0.0  0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -8.0           # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax              3.2           # 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   7            # 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  1.20  0.0 
 1  3  1  1.70  0.0 
 2  3  2  1.60  0.2
 3  4  0  2.90  0.0
 4  4  1  2.90  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           1.30          # 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            100          # default=50
<log.deri.R
 0  2.9 2.9
 1  2.9 2.9
 2  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              0.06          # 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      9.0           # 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      
*****************************************************

 SCF=   1  Eeigen=-443.2064744025636 (Hartree)  NormRD=475.4199218391971
 SCF=   2  Eeigen=-442.9419593613625 (Hartree)  NormRD=474.9224373145460
 SCF=   3  Eeigen=-433.0447145823588 (Hartree)  NormRD= 28.8633161839837
 SCF=   4  Eeigen=-377.1941141408989 (Hartree)  NormRD= 20.7767730816322
 SCF=   5  Eeigen=-343.6432537516608 (Hartree)  NormRD= 12.4355486415934
 SCF=   6  Eeigen=-364.4109524439998 (Hartree)  NormRD=  0.9130673053335
 SCF=   7  Eeigen=-347.7781949944694 (Hartree)  NormRD=  0.1335752140557
 SCF=   8  Eeigen=-354.7715660421555 (Hartree)  NormRD=  0.0350490803299
 SCF=   9  Eeigen=-351.3786411539654 (Hartree)  NormRD=  0.0072863964091
 SCF=  10  Eeigen=-352.9800144708491 (Hartree)  NormRD=  0.0016773931388
 SCF=  11  Eeigen=-352.2218636809779 (Hartree)  NormRD=  0.0003739837342
 SCF=  12  Eeigen=-352.5819808791696 (Hartree)  NormRD=  0.0000841835576
 SCF=  13  Eeigen=-352.4115767845223 (Hartree)  NormRD=  0.0000189059024
 SCF=  14  Eeigen=-352.4924259921460 (Hartree)  NormRD=  0.0000042460134
 SCF=  15  Eeigen=-352.4541316059518 (Hartree)  NormRD=  0.0000009539915
 SCF=  16  Eeigen=-352.4722875850600 (Hartree)  NormRD=  0.0000002142559
 SCF=  17  Eeigen=-352.4636842150960 (Hartree)  NormRD=  0.0000000481330
 SCF=  18  Eeigen=-352.4677621691179 (Hartree)  NormRD=  0.0000000108113
 SCF=  19  Eeigen=-352.4658295235915 (Hartree)  NormRD=  0.0000000024286
 SCF=  20  Eeigen=-352.4667455196602 (Hartree)  NormRD=  0.0000000005455
 SCF=  21  Eeigen=-352.4663113892317 (Hartree)  NormRD=  0.0000000001225
 SCF=  22  Eeigen=-352.4664236331104 (Hartree)  NormRD=  0.0000000000047
 SCF=  23  Eeigen=-352.4664263280364 (Hartree)  NormRD=  0.0000000000038
 SCF=  24  Eeigen=-352.4664263734854 (Hartree)  NormRD=  0.0000000000038
 SCF=  25  Eeigen=-352.4664264188319 (Hartree)  NormRD=  0.0000000000038
 SCF=  26  Eeigen=-352.4664264640920 (Hartree)  NormRD=  0.0000000000038
 SCF=  27  Eeigen=-352.4664265092691 (Hartree)  NormRD=  0.0000000000038
 SCF=  28  Eeigen=-352.4664265543637 (Hartree)  NormRD=  0.0000000000038
 SCF=  29  Eeigen=-352.4664265993758 (Hartree)  NormRD=  0.0000000000037
 SCF=  30  Eeigen=-352.4664266443032 (Hartree)  NormRD=  0.0000000000037
 SCF=  31  Eeigen=-352.4664266891489 (Hartree)  NormRD=  0.0000000000037
 SCF=  32  Eeigen=-352.4664267339127 (Hartree)  NormRD=  0.0000000000037
 SCF=  33  Eeigen=-352.4664267785926 (Hartree)  NormRD=  0.0000000000037
 SCF=  34  Eeigen=-352.4664268231905 (Hartree)  NormRD=  0.0000000000037
 SCF=  35  Eeigen=-352.4664268677064 (Hartree)  NormRD=  0.0000000000037
 SCF=  36  Eeigen=-352.4664269121408 (Hartree)  NormRD=  0.0000000000036
 SCF=  37  Eeigen=-352.4664269564932 (Hartree)  NormRD=  0.0000000000036
 SCF=  38  Eeigen=-352.4664270007634 (Hartree)  NormRD=  0.0000000000036
 SCF=  39  Eeigen=-352.4664270449519 (Hartree)  NormRD=  0.0000000000036
 SCF=  40  Eeigen=-352.4664270890603 (Hartree)  NormRD=  0.0000000000036
 SCF=  41  Eeigen=-352.4664271330859 (Hartree)  NormRD=  0.0000000000036
 SCF=  42  Eeigen=-352.4664271770314 (Hartree)  NormRD=  0.0000000000036
 SCF=  43  Eeigen=-352.4664272208958 (Hartree)  NormRD=  0.0000000000036
 SCF=  44  Eeigen=-352.4664272646792 (Hartree)  NormRD=  0.0000000000035
 SCF=  45  Eeigen=-352.4664273083812 (Hartree)  NormRD=  0.0000000000035
 SCF=  46  Eeigen=-352.4664273520034 (Hartree)  NormRD=  0.0000000000035
 SCF=  47  Eeigen=-352.4664273955455 (Hartree)  NormRD=  0.0000000000035
 SCF=  48  Eeigen=-352.4664274390064 (Hartree)  NormRD=  0.0000000000035
 SCF=  49  Eeigen=-352.4664274823885 (Hartree)  NormRD=  0.0000000000035
 SCF=  50  Eeigen=-352.4664275256893 (Hartree)  NormRD=  0.0000000000035
 SCF=  51  Eeigen=-352.4664275689119 (Hartree)  NormRD=  0.0000000000034
 SCF=  52  Eeigen=-352.4664276120533 (Hartree)  NormRD=  0.0000000000034
 SCF=  53  Eeigen=-352.4664276551155 (Hartree)  NormRD=  0.0000000000034
 SCF=  54  Eeigen=-352.4664276980997 (Hartree)  NormRD=  0.0000000000034
 SCF=  55  Eeigen=-352.4664277410027 (Hartree)  NormRD=  0.0000000000034
 SCF=  56  Eeigen=-352.4664277838278 (Hartree)  NormRD=  0.0000000000034
 SCF=  57  Eeigen=-352.4664278265752 (Hartree)  NormRD=  0.0000000000034
 SCF=  58  Eeigen=-352.4664278692417 (Hartree)  NormRD=  0.0000000000034
 SCF=  59  Eeigen=-352.4664279118306 (Hartree)  NormRD=  0.0000000000033
 SCF=  60  Eeigen=-352.4664279543401 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0      -128.9885636565145     -128.9885636565145
 n=  2  l=  0       -12.9350647098204      -12.9350647098204
 n=  2  l=  1       -10.2455869663476      -10.3515018536315
 n=  3  l=  0        -1.2911939953272       -1.2911939953272
 n=  3  l=  1        -0.6877322949852       -0.6976843561944
 n=  4  l=  0        -0.0892668175401       -0.0892668175401


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

 Eeigen =     -352.4664279543401
 Ekin   =      604.5104918974652
 EHart  =      258.4295197497485
 Exc    =      -31.8062096557754
 Eec    =    -1431.7688710625475
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =     -600.6350690711093


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons = 249913.2321147912 249913.2321147912
<VPS> L=0, dif of log deris for semi local    = 266977.5256753487 266977.5256753487
<VPS> L=1, dif of log deris for all electrons =   41.4070496126 307161.7783857044
<VPS> L=1, dif of log deris for semi local    = 2064.5870817490 1434077.5914837022
<VPS> L=2, dif of log deris for all electrons =    0.1185640807    0.1217525669
<VPS> L=2, dif of log deris for semi local    =    0.0014858973    0.0015772501

<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
-8.00000000000000e+00 3.35462627902512e-04  -1.52278612163839e+01   -1.25575620628539e+01 -1.25575620628539e+01  7.59457207398913e+00 7.59457207398913e+00  -5.58994429205873e-03 -5.71176359924578e-03  -4.53763383931762e-03 -4.55551572053184e-03  -2.69838142104766e-06 -2.70781243259641e-06  6.28017308935284e-06 6.38599195707064e-06  -8.89179471163133e-06 -8.98592086026905e-06  8.71149237694251e-06 8.75296684036829e-06
-7.97755711422846e+00 3.43076496352363e-04  -1.52278612163839e+01   -1.25575614488187e+01 -1.25575614488187e+01  7.59457213581440e+00 7.59457213581440e+00  -5.71681696323770e-03 -5.84140114177667e-03  -4.64062278209763e-03 -4.65891052085306e-03  -2.82225971050749e-06 -2.83212368441382e-06  6.56848554298645e-06 6.67916238180300e-06  -9.30000242769374e-06 -9.39844975398952e-06  9.11142259284756e-06 9.15480108123650e-06
-7.95511422845691e+00 3.50863173896134e-04  -1.52278612163839e+01   -1.25575608066241e+01 -1.25575608066241e+01  7.59457220050106e+00 7.59457220050106e+00  -5.84656920288374e-03 -5.97398100494179e-03  -4.74594922482660e-03 -4.76465203266638e-03  -2.95182504860379e-06 -2.96214186145808e-06  6.87003394257986e-06 6.98579177391254e-06  -9.72695028151904e-06 -9.82991716360777e-06  9.52971292872296e-06 9.57508285273180e-06
-7.93267134268537e+00 3.58826582716501e-04  -1.52278612163839e+01   -1.25575601349765e+01 -1.25575601349765e+01  7.59457226817998e+00 7.59457226817998e+00  -5.97926636659721e-03 -6.10956996852857e-03  -4.85366622077700e-03 -4.87279351831153e-03  -3.08733851824504e-06 -3.09812895913880e-06  7.18542592785268e-06 7.30649801165500e-06  -1.01734986008349e-05 -1.02811925240577e-05  9.96720626523167e-06 1.00146590483943e-05
-7.91022845691383e+00 3.66970734016439e-04  -1.52278612163839e+01   -1.25575594325233e+01 -1.25575594325233e+01  7.59457233898806e+00 7.59457233898806e+00  -6.11497529326843e-03 -6.24823632793424e-03  -4.96382802734571e-03 -4.98338944899762e-03  -3.22907318820652e-06 -3.24035900062372e-06  7.51529703417408e-06 7.64192733896894e-06  -1.06405472094664e-05 -1.07531851844668e-05  1.04247841780670e-05 1.04744154410195e-05
-7.88778557114228e+00 3.75299730039682e-04  -1.52278612163839e+01   -1.25575586978496e+01 -1.25575586978496e+01  7.59457241306843e+00 7.59457241306843e+00  -6.25376433873963e-03 -6.39004992855933e-03  -5.07649013338333e-03 -5.09649553223987e-03  -3.37731466337947e-06 -3.38911858901107e-06  7.86031197319714e-06 7.99275566768807e-06  -1.11290372405237e-05 -1.12468462405372e-05  1.09033687143559e-05 1.09552784675172e-05
-7.86534268537074e+00 3.83817766137036e-04  -1.52278612163839e+01   -1.25575579294757e+01 -1.25575579294757e+01  7.59457249057084e+00 7.59457249057084e+00  -6.39570341022965e-03 -6.53508220098398e-03  -5.19170928714351e-03 -5.21216873991933e-03  -3.53236166028118e-06 -3.54470748485106e-06  8.22116597228377e-06 8.35968993953539e-06  -1.16399530328281e-05 -1.17631704510474e-05  1.14039242506098e-05 1.14582170957098e-05
-7.84289979959920e+00 3.92529132879600e-04  -1.52278612163839e+01   -1.25575571258537e+01 -1.25575571258537e+01  7.59457257165193e+00 7.59457257165193e+00  -6.54086400154072e-03 -6.68340619693956e-03  -5.30954352486669e-03 -5.33046733697909e-03  -3.69452660898542e-06 -3.70743921018018e-06  8.59858617541960e-06 8.74346955064306e-06  -1.21743241143991e-05 -1.23031982423359e-05  1.19274594359696e-05 1.19842447768280e-05
-7.82045691382766e+00 4.01438218219943e-04  -1.52278612163839e+01   -1.25575562853648e+01 -1.25575562853648e+01  7.59457265647554e+00 7.59457265647554e+00  -6.68931922906270e-03 -6.83509662609834e-03  -5.43005220001266e-03 -5.45145091077199e-03  -3.86413628268645e-06 -3.87764168028542e-06  8.99333310844163e-06 9.14486784146853e-06  -1.27332272769982e-05 -1.28680178048056e-05  1.24750292246596e-05 1.25344214876414e-05
-7.79801402805611e+00 4.10549509702336e-04  -1.52278612163839e+01   -1.25575554063162e+01 -1.25575554063162e+01  7.59457274521299e+00 7.59457274521299e+00  -6.84114386859478e-03 -6.99022989369710e-03  -5.55329601315636e-03 -5.57518040107430e-03  -4.04153245616468e-06 -4.05565786447152e-06  9.40620221153040e-06 9.56469365510902e-06  -1.33177887459095e-05 -1.34587672856734e-05  1.30477370017433e-05 1.31098558663353e-05
-7.77557114228457e+00 4.19867596723144e-04  -1.52278612163839e+01   -1.25575544869369e+01 -1.25575544869369e+01  7.59457283804359e+00 7.59457283804359e+00  -6.99641439300321e-03 -7.14888413901391e-03  -5.67933704256241e-03 -5.70171813078065e-03  -4.22707259448142e-06 -4.24184647716256e-06  9.83802544205559e-06 1.00037929671546e-05  -1.39291864493302e-05 -1.40766370823840e-05  1.36467368064679e-05 1.37117074464404e-05
-7.75312825651303e+00 4.29397172842527e-04  -1.52278612163839e+01   -1.25575535253750e+01 -1.25575535253750e+01  7.59457293515476e+00 7.59457293515476e+00  -7.15520901073177e-03 -7.31113927471863e-03  -5.80823877545337e-03 -5.83112783729546e-03  -4.42113057328986e-06 -4.43658270073060e-06  1.02896729510041e-05 1.04630505903633e-05  -1.45686523919426e-05 -1.47228722413078e-05  1.42732356576750e-05 1.43411889933148e-05
-7.73068537074148e+00 4.39143038148605e-04  -1.52278612163839e+01   -1.25575525196932e+01 -1.25575525196932e+01  7.59457303674262e+00 7.59457303674262e+00  -7.31760770518726e-03 -7.47707702711496e-03  -5.94006613998770e-03 -5.96347470463690e-03  -4.62409743221411e-06 -4.64025894150773e-06  1.07620548363684e-05 1.09433919575940e-05  -1.52374751374508e-05 -1.53987749665570e-05  1.49284959859631e-05 1.49995689478846e-05
-7.70824248496994e+00 4.49110101675286e-04  -1.52278612163839e+01   -1.25575514678658e+01 -1.25575514678658e+01  7.59457314301228e+00 7.59457314301228e+00  -7.48369227501769e-03 -7.64678097729630e-03  -6.07488553796348e-03 -6.09882539626946e-03  -4.83638216281409e-06 -4.85328562050506e-06  1.12561229770282e-05 1.14457849865884e-05  -1.59370024050832e-05 -1.61057072439752e-05  1.56138381775010e-05 1.56881739825719e-05
-7.68579959919840e+00 4.59303383874961e-04  -1.52278612163839e+01   -1.25575503677736e+01 -1.25575503677736e+01  7.59457325417826e+00 7.59457325417826e+00  -7.65354637530430e-03 -7.82033660323462e-03  -6.21276487826435e-03 -6.23724808868167e-03  -5.05841253272428e-06 -5.07609200043178e-06  1.17728729508215e-05 1.19712420303609e-05  -1.66686437852949e-05 -1.68450935855866e-05  1.63306432346221e-05 1.64083916745524e-05
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2.66037074148297e+00 1.43015903087275e+01  -6.29300644636021e-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
2.68281362725451e+00 1.46261880975040e+01  -6.15334627208614e-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
2.70525651302605e+00 1.49581531595840e+01  -6.01678556452102e-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
2.72769939879759e+00 1.52976527071845e+01  -5.88325553745337e-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
2.75014228456914e+00 1.56448577476753e+01  -5.75268893130437e-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
2.77258517034068e+00 1.59999431697153e+01  -5.62501997915206e-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
2.79502805611222e+00 1.63630878313457e+01  -5.50018437359303e-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
2.81747094188377e+00 1.67344746500808e+01  -5.37811923439313e-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
2.83991382765531e+00 1.71142906950446e+01  -5.25876307681446e-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
2.86235671342685e+00 1.75027272811982e+01  -5.14205578064517e-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
2.88479959919840e+00 1.78999800657063e+01  -5.02793855991664e-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
2.90724248496994e+00 1.83062491464900e+01  -4.91635393329277e-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
2.92968537074148e+00 1.87217391630175e+01  -4.80724569511627e-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
2.95212825651303e+00 1.91466593993816e+01  -4.70055888709770e-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
2.97457114228457e+00 1.95812238897169e+01  -4.59623977063269e-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
2.99701402805611e+00 2.00256515260100e+01  -4.49423579973353e-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
3.01945691382766e+00 2.04801661683561e+01  -4.39449559456157e-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
3.04189979959920e+00 2.09449967577184e+01  -4.29696891554693e-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
3.06434268537074e+00 2.14203774312466e+01  -4.20160663808258e-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
3.08678557114228e+00 2.19065476402127e+01  -4.10836072778010e-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
3.10922845691383e+00 2.24037522706237e+01  -4.01718421627447e-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
3.13167134268537e+00 2.29122417665718e+01  -3.92803117756598e-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
3.15411422845691e+00 2.34322722563841e+01  -3.84085670488701e-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
3.17655711422846e+00 2.39641056816355e+01  -3.75561688808232e-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  -3.67226879149133e-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            **
***********************************************************
<density.PCC
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density.PCC>