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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name           Sc_CA13
Log.print             off            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Sc_CA13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             21
max.occupied.N            4
total.electron        21.0
valence.electron      11.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  1.0
 4   2.0  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              7
<pseudo.NandL
 0  3  0  1.20  0.0 
 1  3  1  1.70  0.0 
 2  3  2  1.60  0.0  
 3  4  0  2.50  0.1
 4  4  1  2.40  0.0
 5  4  2  2.90  0.8
 6  4  3  1.20  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           1.40          # 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
 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              0.06          # 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      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      
*****************************************************

 SCF=   1  Eeigen=-458.1377662574177 (Hartree)  NormRD=  1.1475175442484
 SCF=   2  Eeigen=-457.6198595997859 (Hartree)  NormRD=  1.0465051117614
 SCF=   3  Eeigen=-457.5504310146548 (Hartree)  NormRD=  1.0211863963776
 SCF=   4  Eeigen=-455.1787776802533 (Hartree)  NormRD=  0.2209979826074
 SCF=   5  Eeigen=-454.4086694572382 (Hartree)  NormRD=  0.0474579236844
 SCF=   6  Eeigen=-454.3976813886961 (Hartree)  NormRD=  0.0023038623134
 SCF=   7  Eeigen=-454.3558595419725 (Hartree)  NormRD=  0.0000761798969
 SCF=   8  Eeigen=-454.3807282067193 (Hartree)  NormRD=  0.0000032366611
 SCF=   9  Eeigen=-454.3642879271518 (Hartree)  NormRD=  0.0000002340366
 SCF=  10  Eeigen=-454.3756420372632 (Hartree)  NormRD=  0.0000000822825
 SCF=  11  Eeigen=-454.3679731025672 (Hartree)  NormRD=  0.0000000348573
 SCF=  12  Eeigen=-454.3731965019748 (Hartree)  NormRD=  0.0000000162571
 SCF=  13  Eeigen=-454.3696492710292 (Hartree)  NormRD=  0.0000000074819
 SCF=  14  Eeigen=-454.3720606276212 (Hartree)  NormRD=  0.0000000034586
 SCF=  15  Eeigen=-454.3704219559320 (Hartree)  NormRD=  0.0000000015971
 SCF=  16  Eeigen=-454.3715356492356 (Hartree)  NormRD=  0.0000000007377
 SCF=  17  Eeigen=-454.3707787675205 (Hartree)  NormRD=  0.0000000003407
 SCF=  18  Eeigen=-454.3711582405359 (Hartree)  NormRD=  0.0000000000195
 SCF=  19  Eeigen=-454.3711273263671 (Hartree)  NormRD=  0.0000000000065
 SCF=  20  Eeigen=-454.3711269789188 (Hartree)  NormRD=  0.0000000000064
 SCF=  21  Eeigen=-454.3711268908255 (Hartree)  NormRD=  0.0000000000064
 SCF=  22  Eeigen=-454.3711268029163 (Hartree)  NormRD=  0.0000000000063
 SCF=  23  Eeigen=-454.3711267151924 (Hartree)  NormRD=  0.0000000000063
 SCF=  24  Eeigen=-454.3711266276522 (Hartree)  NormRD=  0.0000000000063
 SCF=  25  Eeigen=-454.3711265402963 (Hartree)  NormRD=  0.0000000000063
 SCF=  26  Eeigen=-454.3711264531225 (Hartree)  NormRD=  0.0000000000062
 SCF=  27  Eeigen=-454.3711263661344 (Hartree)  NormRD=  0.0000000000062
 SCF=  28  Eeigen=-454.3711262793259 (Hartree)  NormRD=  0.0000000000062
 SCF=  29  Eeigen=-454.3711261927014 (Hartree)  NormRD=  0.0000000000062
 SCF=  30  Eeigen=-454.3711261062584 (Hartree)  NormRD=  0.0000000000061
 SCF=  31  Eeigen=-454.3711260199966 (Hartree)  NormRD=  0.0000000000061
 SCF=  32  Eeigen=-454.3711259339158 (Hartree)  NormRD=  0.0000000000061
 SCF=  33  Eeigen=-454.3711258480164 (Hartree)  NormRD=  0.0000000000061
 SCF=  34  Eeigen=-454.3711257622968 (Hartree)  NormRD=  0.0000000000060
 SCF=  35  Eeigen=-454.3711256767580 (Hartree)  NormRD=  0.0000000000060
 SCF=  36  Eeigen=-454.3711255913973 (Hartree)  NormRD=  0.0000000000060
 SCF=  37  Eeigen=-454.3711255062179 (Hartree)  NormRD=  0.0000000000060
 SCF=  38  Eeigen=-454.3711254212151 (Hartree)  NormRD=  0.0000000000059
 SCF=  39  Eeigen=-454.3711253363924 (Hartree)  NormRD=  0.0000000000059
 SCF=  40  Eeigen=-454.3711252517473 (Hartree)  NormRD=  0.0000000000059
 SCF=  41  Eeigen=-454.3711251672789 (Hartree)  NormRD=  0.0000000000059
 SCF=  42  Eeigen=-454.3711250829899 (Hartree)  NormRD=  0.0000000000058
 SCF=  43  Eeigen=-454.3711249988767 (Hartree)  NormRD=  0.0000000000058
 SCF=  44  Eeigen=-454.3711249149400 (Hartree)  NormRD=  0.0000000000058
 SCF=  45  Eeigen=-454.3711248311795 (Hartree)  NormRD=  0.0000000000058
 SCF=  46  Eeigen=-454.3711247475957 (Hartree)  NormRD=  0.0000000000057
 SCF=  47  Eeigen=-454.3711246641867 (Hartree)  NormRD=  0.0000000000057
 SCF=  48  Eeigen=-454.3711245809519 (Hartree)  NormRD=  0.0000000000057
 SCF=  49  Eeigen=-454.3711244978932 (Hartree)  NormRD=  0.0000000000057
 SCF=  50  Eeigen=-454.3711244150080 (Hartree)  NormRD=  0.0000000000056
 SCF=  51  Eeigen=-454.3711243322978 (Hartree)  NormRD=  0.0000000000056
 SCF=  52  Eeigen=-454.3711242497606 (Hartree)  NormRD=  0.0000000000056
 SCF=  53  Eeigen=-454.3711241673968 (Hartree)  NormRD=  0.0000000000056
 SCF=  54  Eeigen=-454.3711240852055 (Hartree)  NormRD=  0.0000000000055
 SCF=  55  Eeigen=-454.3711240031878 (Hartree)  NormRD=  0.0000000000055
 SCF=  56  Eeigen=-454.3711239213409 (Hartree)  NormRD=  0.0000000000055
 SCF=  57  Eeigen=-454.3711238396669 (Hartree)  NormRD=  0.0000000000055
 SCF=  58  Eeigen=-454.3711237581653 (Hartree)  NormRD=  0.0000000000055
 SCF=  59  Eeigen=-454.3711236768330 (Hartree)  NormRD=  0.0000000000054
 SCF=  60  Eeigen=-454.3711235956716 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0      -161.0643616010668     -161.0643616010668
 n=  2  l=  0       -17.3658488372565      -17.3658488372565
 n=  2  l=  1       -14.1888376939242      -14.3587995390300
 n=  3  l=  0        -2.0083396624007       -2.0083396624007
 n=  3  l=  1        -1.2254749532331       -1.2444224427102
 n=  3  l=  2        -0.1250162552507       -0.1261390612667
 n=  4  l=  0        -0.1579209246362       -0.1579209246362


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

 Eeigen =     -454.3711235956716
 Ekin   =      768.8941980340641
 EHart  =      320.0703352037295
 Exc    =      -37.1283491076723
 Eec    =    -1814.2837468310270
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =     -762.4475627009057


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons = 116556.6527820753 116556.6527820753
<VPS> L=0, dif of log deris for semi local    = 65308.2553349660 65308.2553349660
<VPS> L=1, dif of log deris for all electrons = 14426.5781913259    0.1282543810
<VPS> L=1, dif of log deris for semi local    = 31502.6334989776 12516.7862968261
<VPS> L=2, dif of log deris for all electrons =   52.2511929003  123.3633201172
<VPS> L=2, dif of log deris for semi local    = 1778.4172587291 1766.4165679250
<VPS> L=3, dif of log deris for all electrons = 40042.0936873768 854327.6395282963
<VPS> L=3, dif of log deris for semi local    = 34879.8270052541 77504.6888393079

<project.energies
10
 0    1.00000000000000e+00   1.00000000000000e+00
 0    1.00000000000000e+00   1.00000000000000e+00
 1    1.00000000000000e+00   1.00000000000000e+00
 1    1.00000000000000e+00   1.00000000000000e+00
 2   -1.00000000000000e+00  -1.00000000000000e+00
 2   -1.00000000000000e+00  -1.00000000000000e+00
 3   -1.00000000000000e+00  -1.00000000000000e+00
 3   -1.00000000000000e+00  -1.00000000000000e+00
 3    1.00000000000000e+00   1.00000000000000e+00
 3   -1.00000000000000e+00  -1.00000000000000e+00
project.energies>

<Pseudo.Potentials
-8.00000000000000e+00 3.35462627902512e-04  -1.72887835571781e+01   -7.18748423180924e+00 -7.18748423180924e+00  9.25564905589717e+00 9.25564905589717e+00  -1.14415574393624e-02 -1.14326671987019e-02  4.58392766098220e-03 4.57361226750983e-03  -5.44139551120186e-06 -5.45947140535588e-06  -1.03258327428691e-05 -1.03528310433064e-05  -2.65742748712633e-09 -2.64836071721780e-09  9.96727548214305e-09 9.88218569975230e-09  -8.68567219094548e-09 -9.35341291007857e-09  2.91344120732886e-08 2.92713985329606e-08
-7.97755711422846e+00 3.43076496352363e-04  -1.72887835571781e+01   -7.18748482176468e+00 -7.18748482176468e+00  9.25564912543314e+00 9.25564912543314e+00  -1.17012407594825e-02 -1.16921487229149e-02  4.68796723972576e-03 4.67741772065042e-03  -5.69120103497028e-06 -5.71010676361977e-06  -1.07998740745287e-05 -1.08281118204757e-05  -2.84250922483925e-09 -2.83281098199989e-09  1.06614658570505e-08 1.05704498305720e-08  -9.29060273279105e-09 -1.00048495561520e-08  3.11635349093615e-08 3.13100620588737e-08
-7.95511422845691e+00 3.50863173896134e-04  -1.72887835571781e+01   -7.18748543890646e+00 -7.18748543890646e+00  9.25564919825984e+00 9.25564919825984e+00  -1.19668179174790e-02 -1.19575195037027e-02  4.79436815907780e-03 4.78357920047593e-03  -5.95247471327256e-06 -5.97224837272529e-06  -1.12956777888844e-05 -1.13252118810197e-05  -3.04048134087237e-09 -3.03010764493951e-09  1.14040044694585e-08 1.13066494541146e-08  -9.93766482885186e-09 -1.07016567640731e-08  3.33339799201824e-08 3.34907122394438e-08
-7.93267134268537e+00 3.58826582716501e-04  -1.72887835571781e+01   -7.18748608448029e+00 -7.18748608448029e+00  9.25564927452616e+00 9.25564927452616e+00  -1.22384226768572e-02 -1.22289132005055e-02  4.90318401304906e-03 4.89215018038460e-03  -6.22574302933310e-06 -6.24642446483202e-06  -1.18142429534952e-05 -1.18451329046915e-05  -3.25224161057324e-09 -3.24114541830069e-09  1.21982586254518e-08 1.20941231300612e-08  -1.06297928112615e-08 -1.14469944528539e-08  3.56555897572873e-08 3.58232380051925e-08
-7.91022845691383e+00 3.66970734016439e-04  -1.72887835571781e+01   -7.18748675978924e+00 -7.18748675978924e+00  9.25564935438787e+00 9.25564935438787e+00  -1.25161918366351e-02 -1.25064665059089e-02  5.01446961202239e-03 5.00318534740895e-03  -6.51155663625782e-06 -6.53318752227129e-06  -1.23566145007249e-05 -1.23889225559678e-05  -3.47875033657092e-09 -3.46688132829467e-09  1.30478301535298e-08 1.29364419384094e-08  -1.13701253791471e-08 -1.22442426199205e-08  3.81388925819227e-08 3.83182170195406e-08
-7.88778557114228e+00 3.75299730039682e-04  -1.72887835571781e+01   -7.18748746619635e+00 -7.18748746619635e+00  9.25564943800793e+00 9.25564943800793e+00  -1.28002653002065e-02 -1.27903192144521e-02  5.12828101035807e-03 5.11674062975895e-03  -6.81049146662384e-06 -6.83311539082195e-06  -1.29238853332486e-05 -1.29576765950614e-05  -3.72103470360572e-09 -3.70833905505154e-09  1.39565717383523e-08 1.38374256737801e-08  -1.21620198321306e-08 -1.30970166688643e-08  4.07951498085870e-08 4.09869636468330e-08
-7.86534268537074e+00 3.83817766137036e-04  -1.72887835571781e+01   -7.18748820512689e+00 -7.18748820512689e+00  9.25564952555685e+00 9.25564952555685e+00  -1.30907861457659e-02 -1.30806142929975e-02  5.24467553462556e-03 5.23287322499026e-03  -7.12314989300770e-06 -7.14681244409373e-06  -1.35171985262129e-05 -1.35525410858386e-05  -3.98019343665890e-09 -3.96661357485710e-09  1.49286043920785e-08 1.48011601676048e-08  -1.30090672951447e-08 -1.40091838047194e-08  4.36364071737452e-08 4.38415802611747e-08
-7.84289979959920e+00 3.92529132879600e-04  -1.72887835571781e+01   -7.18748897807203e+00 -7.18748897807203e+00  9.25564961721298e+00 9.25564961721298e+00  -1.33879006983275e-02 -1.33774979526933e-02  5.36371181247599e-03 5.35164162881163e-03  -7.45016194179047e-06 -7.47491080136451e-06  -1.41377496304865e-05 -1.41747147050921e-05  -4.25740178350629e-09 -4.24287612570667e-09  1.59683361425270e-08 1.58320158167462e-08  -1.39151090036057e-08 -1.49848805711150e-08  4.66755493613095e-08 4.68950121287526e-08
-7.82045691382766e+00 4.01438218219943e-04  -1.72887835571781e+01   -7.18748978659123e+00 -7.18748978659123e+00  9.25564971316295e+00 9.25564971316295e+00  -1.36917586033779e-02 -1.36811197225682e-02  5.48544980216955e-03 5.47310566454585e-03  -7.79218656268550e-06 -7.81807160132537e-06  -1.47867890816412e-05 -1.48254511578208e-05  -4.55391684429072e-09 -4.53837951869380e-09  1.70804820229060e-08 1.69346674025785e-08  -1.48842537227941e-08 -1.60285316088321e-08  4.99263584325978e-08 5.01611061125274e-08
-7.79801402805611e+00 4.10549509702336e-04  -1.72887835571781e+01   -7.18749063231560e+00 -7.18749063231560e+00  9.25564981360196e+00 9.25564981360196e+00  -1.40025129021971e-02 -1.39916325247921e-02  5.60995082277309e-03 5.59732651325925e-03  -8.14991295654686e-06 -8.17698633429977e-06  -1.54656247195160e-05 -1.55060617033811e-05  -4.87108327228203e-09 -4.85446381932007e-09  1.82700854537623e-08 1.81141152903998e-08  -1.59208963804336e-08 -1.71448697208283e-08  5.34035763257396e-08 5.36546734655039e-08
-7.77557114228457e+00 4.19867596723144e-04  -1.72887835571781e+01   -7.18749151695125e+00 -7.18749151695125e+00  9.25564991873422e+00 9.25564991873422e+00  -1.43203201088851e-02 -1.43091927516436e-02  5.73727758504280e-03 5.72436674457497e-03  -8.52406196413399e-06 -8.55237823562157e-06  -1.61756244234410e-05 -1.62179177976012e-05  -5.21033937167676e-09 -5.19256242448994e-09  1.95425411141133e-08 1.93757081053154e-08  -1.70297379969678e-08 -1.83389573347233e-08  5.71229717079531e-08 5.73915569973397e-08
-7.75312825651303e+00 4.29397172842527e-04  -1.72887835571781e+01   -7.18749244228259e+00 -7.18749244228259e+00  9.25565002877336e+00 9.25565002877336e+00  -1.46453402891357e-02 -1.46339603442202e-02  5.86749422300758e-03 5.85429034818509e-03  -8.91538751863057e-06 -8.94500374297930e-06  -1.69182188684297e-05 -1.69624538561795e-05  -5.57322362008973e-09 -5.55420856274852e-09  2.09036194054772e-08 2.07251669874214e-08  -1.82158070039091e-08 -1.96162094600730e-08  6.11014114838484e-08 6.13887029188754e-08
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2.81747094188377e+00 1.67344746500808e+01  -6.57325684203605e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
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2.86235671342685e+00 1.75027272811982e+01  -6.28473484301076e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
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2.99701402805611e+00 2.00256515260100e+01  -5.49295486634098e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.01945691382766e+00 2.04801661683561e+01  -5.37105017113081e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.04189979959920e+00 2.09449967577184e+01  -5.25185089677958e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.06434268537074e+00 2.14203774312466e+01  -5.13529700210093e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.08678557114228e+00 2.19065476402127e+01  -5.02132977839789e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.10922845691383e+00 2.24037522706237e+01  -4.90989181989102e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.13167134268537e+00 2.29122417665718e+01  -4.80092699480287e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.15411422845691e+00 2.34322722563841e+01  -4.69438041708412e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.17655711422846e+00 2.39641056816355e+01  -4.59019841876728e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.19900000000000e+00 2.45080099290896e+01  -4.48832852293384e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
Pseudo.Potentials>


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