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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name           Re_CA11
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Re_CA11      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             75
max.occupied.N           6
total.electron        75.0
valence.electron      15.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  10.0
 4   2.0  6.0  10.0 14.0
 5   2.0  6.0   5.0  0.0  0.0
 6   2.0  0.0   0.0  0.0  0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -10.0          # 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  0.600         # default=0.800 
scf.Mixing.History      7            # default=5
scf.Mixing.StartPulay   4            # default=6
scf.criterion         1.0e-15        # default=1.0e-9

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

vps.type               MBK           # BHS|TM        
number.vps              5
<pseudo.NandL
 0  5  0  1.20  0.0
 1  5  1  1.30  0.0
 2  5  2  1.60  0.0
 3  6  0  2.70  0.0
 4  6  1  2.80 -0.2 
pseudo.NandL> 



Blochl.projector.num    3            # default=1 which means KB-form
local.type            polynomial     # Simple|Polynomial
local.part.vps          1            # default=0
local.cutoff           2.00          # default=smallest_cutoff_vps
local.origin.ratio     2.10          # 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  3.1 3.1 
 1  3.0 3.0
 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              0.25          # 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       60.000           # default=20.000 (Hartree)
num.of.partition     6000            # default=300
matching.point.ratio  0.67           # default=0.67
PAO.potential.charge  2.0            # default=0.0

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

 SCF=   1  Eeigen=-12999.5689772623336 (Hartree)  NormRD=187086.4848622432037
 SCF=   2  Eeigen=-11341.4852858841186 (Hartree)  NormRD=179551.1285188087204
 SCF=   3  Eeigen=-11270.4942988363891 (Hartree)  NormRD=166503.8446501845610
 SCF=   4  Eeigen=-11269.0434668245871 (Hartree)  NormRD=69344.8268949302292
 SCF=   5  Eeigen=-11017.4811186136467 (Hartree)  NormRD=10034.6388394560126
 SCF=   6  Eeigen=-10197.4267930851656 (Hartree)  NormRD=1561.8846438312398
 SCF=   7  Eeigen=-10449.9666676984962 (Hartree)  NormRD=230.3155945922870
 SCF=   8  Eeigen=-10262.2470942252949 (Hartree)  NormRD= 38.5488450300617
 SCF=   9  Eeigen=-10389.4729404500958 (Hartree)  NormRD=  8.3483367152985
 SCF=  10  Eeigen=-10286.3519969400240 (Hartree)  NormRD=  2.2059544847118
 SCF=  11  Eeigen=-10355.9018470639385 (Hartree)  NormRD=  0.8460685007207
 SCF=  12  Eeigen=-10304.4831476372583 (Hartree)  NormRD=  0.3661852354516
 SCF=  13  Eeigen=-10339.9476788744269 (Hartree)  NormRD=  0.1824478407565
 SCF=  14  Eeigen=-10314.0690669877895 (Hartree)  NormRD=  0.0902534283667
 SCF=  15  Eeigen=-10332.2372513178907 (Hartree)  NormRD=  0.0460934618375
 SCF=  16  Eeigen=-10319.1120987149243 (Hartree)  NormRD=  0.0233767385302
 SCF=  17  Eeigen=-10328.4080943436438 (Hartree)  NormRD=  0.0119324187270
 SCF=  18  Eeigen=-10321.7293484472266 (Hartree)  NormRD=  0.0060828968213
 SCF=  19  Eeigen=-10326.4798219836630 (Hartree)  NormRD=  0.0031028557278
 SCF=  20  Eeigen=-10323.0764710054118 (Hartree)  NormRD=  0.0015834712968
 SCF=  21  Eeigen=-10325.5023455786777 (Hartree)  NormRD=  0.0008076666129
 SCF=  22  Eeigen=-10323.7669034371702 (Hartree)  NormRD=  0.0004122164988
 SCF=  23  Eeigen=-10325.0052123094556 (Hartree)  NormRD=  0.0002102762794
 SCF=  24  Eeigen=-10324.1199929961422 (Hartree)  NormRD=  0.0001073124949
 SCF=  25  Eeigen=-10324.7519683663486 (Hartree)  NormRD=  0.0000547469599
 SCF=  26  Eeigen=-10324.3003629167069 (Hartree)  NormRD=  0.0000279374836
 SCF=  27  Eeigen=-10324.6228601265993 (Hartree)  NormRD=  0.0000142536497
 SCF=  28  Eeigen=-10324.3924499099612 (Hartree)  NormRD=  0.0000072732766
 SCF=  29  Eeigen=-10324.5570111488323 (Hartree)  NormRD=  0.0000037109691
 SCF=  30  Eeigen=-10324.4394508981823 (Hartree)  NormRD=  0.0000018935791
 SCF=  31  Eeigen=-10324.5234198529906 (Hartree)  NormRD=  0.0000009661663
 SCF=  32  Eeigen=-10324.4634361529188 (Hartree)  NormRD=  0.0000004929914
 SCF=  33  Eeigen=-10324.5062819009254 (Hartree)  NormRD=  0.0000002515444
 SCF=  34  Eeigen=-10324.4756758659951 (Hartree)  NormRD=  0.0000001283497
 SCF=  35  Eeigen=-10324.4975376232469 (Hartree)  NormRD=  0.0000000654878
 SCF=  36  Eeigen=-10324.4819212901239 (Hartree)  NormRD=  0.0000000334129
 SCF=  37  Eeigen=-10324.4930758655282 (Hartree)  NormRD=  0.0000000170496
 SCF=  38  Eeigen=-10324.4851078704123 (Hartree)  NormRD=  0.0000000087005
 SCF=  39  Eeigen=-10324.4907998138224 (Hartree)  NormRD=  0.0000000044398
 SCF=  40  Eeigen=-10324.4867338781951 (Hartree)  NormRD=  0.0000000022657
 SCF=  41  Eeigen=-10324.4896384284166 (Hartree)  NormRD=  0.0000000011560
 SCF=  42  Eeigen=-10324.4875636658089 (Hartree)  NormRD=  0.0000000005899
 SCF=  43  Eeigen=-10324.4890458007339 (Hartree)  NormRD=  0.0000000003010
 SCF=  44  Eeigen=-10324.4884212665074 (Hartree)  NormRD=  0.0000000000000
 SCF=  45  Eeigen=-10324.4884234121855 (Hartree)  NormRD=  0.0000000000000
 SCF=  46  Eeigen=-10324.4884234262245 (Hartree)  NormRD=  0.0000000000000
 SCF=  47  Eeigen=-10324.4884234402016 (Hartree)  NormRD=  0.0000000000000
 SCF=  48  Eeigen=-10324.4884234541460 (Hartree)  NormRD=  0.0000000000000
 SCF=  49  Eeigen=-10324.4884234680339 (Hartree)  NormRD=  0.0000000000000
 SCF=  50  Eeigen=-10324.4884234819056 (Hartree)  NormRD=  0.0000000000000
 SCF=  51  Eeigen=-10324.4884234957171 (Hartree)  NormRD=  0.0000000000000
 SCF=  52  Eeigen=-10324.4884235094942 (Hartree)  NormRD=  0.0000000000000
 SCF=  53  Eeigen=-10324.4884235232421 (Hartree)  NormRD=  0.0000000000000
 SCF=  54  Eeigen=-10324.4884235369373 (Hartree)  NormRD=  0.0000000000000
 SCF=  55  Eeigen=-10324.4884235505961 (Hartree)  NormRD=  0.0000000000000
 SCF=  56  Eeigen=-10324.4884235642221 (Hartree)  NormRD=  0.0000000000000
 SCF=  57  Eeigen=-10324.4884235778100 (Hartree)  NormRD=  0.0000000000000
 SCF=  58  Eeigen=-10324.4884235913396 (Hartree)  NormRD=  0.0000000000000
 SCF=  59  Eeigen=-10324.4884236048565 (Hartree)  NormRD=  0.0000000000000
 SCF=  60  Eeigen=-10324.4884236183207 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0     -2623.6634700035347    -2623.6634700035347
 n=  2  l=  0      -454.0968909701069     -454.0968909701069
 n=  2  l=  1      -381.7239924667144     -434.3725436030250
 n=  3  l=  0      -105.0283450481250     -105.0283450481250
 n=  3  l=  1       -84.8436342934024      -96.2679940903670
 n=  3  l=  2       -67.6675297201191      -70.1436281606526
 n=  4  l=  0       -21.8649888212675      -21.8649888212675
 n=  4  l=  1       -15.5507684885358      -18.2227695589513
 n=  4  l=  2        -9.0849770448441       -9.5772263822482
 n=  4  l=  3        -1.4779263762244       -1.5691675283269
 n=  5  l=  0        -3.1112693321668       -3.1112693321668
 n=  5  l=  1        -1.6056255169001       -2.0096581951728
 n=  5  l=  2        -0.1877823337743       -0.2197115998139
 n=  6  l=  0        -0.2261689617814       -0.2261689617814


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

 Eeigen =   -10324.4884236183207
 Ekin   =    19124.3237755075716
 EHart  =     6558.6528463685991
 Exc    =     -325.2260012635897
 Eec    =   -42134.3811283907926
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =   -16776.6305077782126


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =  227.5476783640  227.5476783640
<VPS> L=0, dif of log deris for semi local    = 164256.7801838130 164256.7801838130
<VPS> L=1, dif of log deris for all electrons = 56972.8703667361   76.1194966203
<VPS> L=1, dif of log deris for semi local    = 1316.1841773313 1815.5427776841
<VPS> L=2, dif of log deris for all electrons =    0.0076273343    0.0840669240
<VPS> L=2, dif of log deris for semi local    =    0.0134287530    0.1273898665

<project.energies
 7
 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
project.energies>

<Pseudo.Potentials
-1.00000000000000e+01 4.53999297624849e-05  -1.57540341908530e+01   -6.89271784679486e+00 -6.89271784679486e+00  -1.93916553804910e+01 -1.93916553804910e+01  -6.09048226016637e-04 -3.68314594881669e-04  -2.18447732463967e-03 -1.72359248381434e-02  -4.86589855489105e-09 -7.82990116538341e-09  3.74700198939483e-09 1.20254193814737e-08  -2.00976313627430e-09 -1.91606843339069e-08
-9.97354909819639e+00 4.66168218439265e-05  -1.57540341908530e+01   -6.89271784848646e+00 -6.89271784848646e+00  -1.93916553703912e+01 -1.93916553703912e+01  -6.25373052148733e-04 -3.78186837256481e-04  -2.24302968507337e-03 -1.76979136432598e-02  -5.13024388934332e-09 -8.25526922846193e-09  3.95056202569463e-09 1.26787136221781e-08  -2.11894574295163e-09 -2.02016097504078e-08
-9.94709819639279e+00 4.78663312960476e-05  -1.57540341908530e+01   -6.89271785027079e+00 -6.89271785027079e+00  -1.93916553597443e+01 -1.93916553597443e+01  -6.42135446168209e-04 -3.88323693548986e-04  -2.30315147293311e-03 -1.81722855165188e-02  -5.40895007714200e-09 -8.70374588316176e-09  4.16518068641974e-09 1.33674987965671e-08  -2.23405981520727e-09 -2.12990845933291e-08
-9.92064729458918e+00 4.91493323893655e-05  -1.57540341908530e+01   -6.89271785215288e+00 -6.89271785215288e+00  -1.93916553485207e+01 -1.93916553485207e+01  -6.59347136570577e-04 -3.98732256425717e-04  -2.36488475487154e-03 -1.86593723714238e-02  -5.70279728755887e-09 -9.17658652933395e-09  4.39145874357181e-09 1.40937029889210e-08  -2.35542758641550e-09 -2.24561809728324e-08
-9.89419639278557e+00 5.04667228281981e-05  -1.57540341908530e+01   -6.89271785413802e+00 -6.89271785413802e+00  -1.93916553366890e+01 -1.93916553366890e+01  -6.77020166219934e-04 -4.09419808663820e-04  -2.42827272508749e-03 -1.91595150180177e-02  -6.01260807342522e-09 -9.67511476781699e-09  4.63002960675364e-09 1.48593590288303e-08  -2.48338879562747e-09 -2.36761378948546e-08
-9.86774549098196e+00 5.18194243787784e-05  -1.57540341908530e+01   -6.89271785623178e+00 -6.89271785623178e+00  -1.93916553242160e+01 -1.93916553242160e+01  -6.95166900775223e-04 -4.20393828246236e-04  -2.49335973554835e-03 -1.96730634013430e-02  -6.33924967366562e-09 -1.02007261055308e-08  4.88156109624344e-09 1.56666101816021e-08  -2.61830163858747e-09 -2.49623703279061e-08
-9.84129458917836e+00 5.32083835142066e-05  -1.57540341908530e+01   -6.89271785844004e+00 -6.89271785844004e+00  -1.93916553110669e+01 -1.93916553110669e+01  -7.13800037342384e-04 -4.31661993595138e-04  -2.56019132702267e-03 -2.02003768462937e-02  -6.68363644091914e-09 -1.07548918618539e-08  5.14675731239127e-09 1.65177161478000e-08  -2.76054377040955e-09 -2.63184787624276e-08
-9.81484368737475e+00 5.46345720766889e-05  -1.57540341908530e+01   -6.89271786076901e+00 -6.89271786076901e+00  -1.93916552972050e+01 -1.93916552972050e+01  -7.32932613358393e-04 -4.43232188943237e-04  -2.62881426094438e-03 -2.07418243090298e-02  -7.04673240104411e-09 -1.13391632872194e-08  5.42636060657434e-09 1.74150593887189e-08  -2.91051336272973e-09 -2.77482592894737e-08
-9.78839278557114e+00 5.60989879575261e-05  -1.57540341908530e+01   -6.89271786322521e+00 -6.89271786322521e+00  -1.93916552825914e+01 -1.93916552825914e+01  -7.52578015713426e-04 -4.55112509851290e-04  -2.69927655213121e-03 -2.12977846351304e-02  -7.42955395167051e-09 -1.19551759054577e-08  5.72115365922593e-09 1.83611517954970e-08  -3.06863021828804e-09 -2.92557142269319e-08
-9.76194188376754e+00 5.76026557953301e-05  -1.57540341908530e+01   -6.89271786581556e+00 -6.89271786581556e+00  -1.93916552671853e+01 -1.93916552671853e+01  -7.72749990117549e-04 -4.67311268871613e-04  -2.77162750238001e-03 -2.18686468246666e-02  -7.83317270735444e-09 -1.26046540920419e-08  6.03196167075526e-09 1.93586417205341e-08  -3.23533694605995e-09 -3.08450633230202e-08
-9.73549098196393e+00 5.91466276929535e-05  -1.57540341908530e+01   -6.89271786854730e+00 -6.89271786854730e+00  -1.93916552509436e+01 -1.93916552509436e+01  -7.93462650718458e-04 -4.79837001364830e-04  -2.84591773496255e-03 -2.24548103043795e-02  -8.25871849929849e-09 -1.32894159010516e-08  6.35965467149148e-09 2.04103213909002e-08  -3.41110020022907e-09 -3.25207555684274e-08
-9.70904008016032e+00 6.07319839536367e-05  -1.57540341908530e+01   -6.89271787142812e+00 -6.89271787142812e+00  -1.93916552338209e+01 -1.93916552338209e+01  -8.14730489977009e-04 -4.92698471472068e-04  -2.92219923004595e-03 -2.30566852071521e-02  -8.70738253803530e-09 -1.40113781543668e-08  6.70514995711821e-09 2.15191347244850e-08  -3.59641198646836e-09 -3.42874816501624e-08
-9.68258917835671e+00 6.23598338368870e-05  -1.57540341908530e+01   -6.89271787446608e+00 -6.89271787446608e+00  -1.93916552157693e+01 -1.93916552157693e+01  -8.36568388807462e-04 -5.05904678246722e-04  -3.00052536106248e-03 -2.36746926589735e-02  -9.18042074792753e-09 -1.47725618073373e-08  7.06941465641520e-09 2.26881855707692e-08  -3.79179103918547e-09 -3.61501870819710e-08
-9.65613827655311e+00 6.40313163346162e-05  -1.57540341908530e+01   -6.89271787766972e+00 -6.89271787766972e+00  -1.93916551967382e+01 -1.93916551967382e+01  -8.58991626989500e-04 -5.19464861951261e-04  -3.08095093205420e-03 -2.43092650735940e-02  -9.67915728281796e-09 -1.55750976059489e-08  7.45346843849589e-09 2.39207463992823e-08  -3.99778427358994e-09 -3.81140860480729e-08
-9.62968737474950e+00 6.57476009680842e-05  -1.57540341908530e+01   -6.89271788104801e+00 -6.89271788104801e+00  -1.93916551766745e+01 -1.93916551766745e+01  -8.82015893859358e-04 -5.33388510522466e-04  -3.16353221601854e-03 -2.49608464550777e-02  -1.02049882326713e-08 -1.64212320513210e-08  7.85838636711755e-09 2.52202674600749e-08  -4.21496831664213e-09 -4.01846759989880e-08
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2.90804008016032e+00 1.83208559471458e+01  -8.18739039500111e-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  6.44869760187522e-14 2.44295643384594e-14  1.82778646318846e-13 6.33094684135189e-14  2.71164384623355e-13 9.52665383055574e-14
2.93449098196393e+00 1.88119250885289e+01  -7.97366560346882e-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  3.67230126691093e-14 1.35798462945628e-14  1.04085862113560e-13 3.51923117967176e-14  1.54418357097731e-13 5.29565287280553e-14
2.96094188376754e+00 1.93161567645837e+01  -7.76551991394796e-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  2.06291618260115e-14 7.44150514587064e-15  5.84702594960515e-14 1.92847372837990e-14  8.67445501695725e-14 2.90192000091548e-14
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3.01384368737475e+00 2.03655284027326e+01  -7.36538709199566e-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  6.24213609944051e-15 2.13823073242805e-15  1.76923966848576e-14 5.54124694493830e-15  2.62478561714284e-14 8.33833248164167e-15
3.04029458917836e+00 2.09114026007174e+01  -7.17311999021804e-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  3.36068351552732e-15 1.12060006493586e-15  9.52535233999956e-15 2.90404659217516e-15  1.41314984568462e-14 4.36993805833681e-15
3.06674549098196e+00 2.14719083188932e+01  -6.98587185586735e-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  1.78312692157115e-15 5.78336390466743e-16  5.05400525636099e-15 1.49876470054203e-15  7.49795540732907e-15 2.25530433944940e-15
3.09319639278557e+00 2.20474377380664e+01  -6.80351167310542e-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  1.41775229580370e-17 4.46925384079874e-18  4.01840576150553e-17 1.15821171952979e-17  5.96157406230001e-17 1.74284854980036e-17
3.11964729458918e+00 2.26383935509915e+01  -6.62591184615051e-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  9.31456951657748e-18 2.85154149284179e-18  2.64007470995091e-17 7.38979904336393e-18  3.91672763961755e-17 1.11199881065118e-17
3.14609819639279e+00 2.32451892441321e+01  -6.45294811000004e-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  6.06343118324620e-18 1.80112581166597e-18  1.71858842149236e-17 4.66763602543198e-18  2.54964101817910e-17 7.02374405360149e-18
3.17254909819639e+00 2.38682493869734e+01  -6.28449944359140e-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  3.91164453224631e-18 1.12641362497975e-18  1.10869684159536e-17 2.91911246922843e-18  1.64482601458881e-17 4.39260875007187e-18
3.19900000000000e+00 2.45080099290896e+01  -6.12044798480095e-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  2.50272017856767e-18 6.98000304007810e-19  7.09358412937099e-18 1.80887495123069e-18  1.05238071173834e-17 2.72195060049673e-18
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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2.59062925851703e+00 1.33381621151309e+01  1.45730858299908e-14
2.61708016032064e+00 1.36956759690907e+01  8.55390851526152e-15
2.64353106212425e+00 1.40627725642609e+01  4.95776537825671e-15
2.66998196392786e+00 1.44397087548254e+01  2.83654786119607e-15
2.69643286573146e+00 1.48267482796441e+01  1.60157537811340e-15
2.72288376753507e+00 1.52241619467889e+01  8.92121394048606e-16
2.74933466933868e+00 1.56322278230261e+01  4.90096764783229e-16
2.77578557114228e+00 1.60512314283764e+01  2.65447639876795e-16
2.80223647294589e+00 1.64814659358915e+01  1.41699640367547e-16
2.82868737474950e+00 1.69232323767839e+01  7.45248411485755e-17
2.85513827655311e+00 1.73768398510563e+01  3.86030232486456e-17
2.88158917835671e+00 1.78426057437759e+01  1.96866140302389e-17
2.90804008016032e+00 1.83208559471458e+01  9.88070015140210e-18
2.93449098196393e+00 1.88119250885289e+01  4.87871009033363e-18
2.96094188376754e+00 1.93161567645837e+01  2.36893205318375e-18
2.98739278557114e+00 1.98339037816756e+01  1.13072300204050e-18
3.01384368737475e+00 2.03655284027326e+01  5.30319261038253e-19
3.04029458917836e+00 2.09114026007174e+01  2.44294006916701e-19
3.06674549098196e+00 2.14719083188932e+01  1.10482321191787e-19
3.09319639278557e+00 2.20474377380664e+01  4.90319485678677e-20
3.11964729458918e+00 2.26383935509915e+01  2.13435503689749e-20
3.14609819639279e+00 2.32451892441321e+01  9.10769133381815e-21
3.17254909819639e+00 2.38682493869734e+01  3.80696079779070e-21
3.19900000000000e+00 2.45080099290896e+01  1.55694346298218e-21
density.PCC>