openmx-data 3.7.6-1 / usr / share / openmx / DFT_DATA13 / VPS / Zn_CA13S.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Zn_CA13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Zn_CA13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             30
max.occupied.N           4
total.electron        30.0
valence.electron      12.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0 10.0
 4   2.0  0.0  0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -8.2           # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax              3.2           # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num             10000           # 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  0.700         # default=0.800 
scf.Mixing.History      7            # default=5
scf.Mixing.StartPulay   4            # default=6
scf.criterion         1.0e-14        # default=1.0e-9

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

vps.type               MBK           # BHS|TM        
number.vps              6
<pseudo.NandL
 0  3  2  1.40  0.0 
 1  4  0  1.70  0.0 
 2  4  1  2.00  0.6 
 3  4  2  2.00  0.35 
 4  4  3  1.20  0.0 
 5  5  0  2.30  0.2 
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     2.40          # 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            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              0.5          # default=1.0     
pcc.ratio.origin      10.0           # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                3            # default=2
num.pao                15            # default=7 
radial.cutoff.pao      6.0           # 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=-1051.8555394241650 (Hartree)  NormRD= 12.1632214740547
 SCF=   2  Eeigen=-1045.5942247383014 (Hartree)  NormRD= 14.1426660451857
 SCF=   3  Eeigen=-1045.5713576572598 (Hartree)  NormRD= 14.1143746530508
 SCF=   4  Eeigen=-1036.1149851211317 (Hartree)  NormRD=  3.2929379547809
 SCF=   5  Eeigen=-1041.3001243618382 (Hartree)  NormRD=  0.4812261683692
 SCF=   6  Eeigen=-1031.7930974702001 (Hartree)  NormRD=  0.2770216689694
 SCF=   7  Eeigen=-1046.2170515135037 (Hartree)  NormRD=  0.5541816294643
 SCF=   8  Eeigen=-1039.2915702363466 (Hartree)  NormRD=  0.0336480668387
 SCF=   9  Eeigen=-1037.3595832851818 (Hartree)  NormRD=  0.0011760602919
 SCF=  10  Eeigen=-1037.0592608911984 (Hartree)  NormRD=  0.0004651331929
 SCF=  11  Eeigen=-1036.9989329741009 (Hartree)  NormRD=  0.0001534469438
 SCF=  12  Eeigen=-1037.0199046461291 (Hartree)  NormRD=  0.0000190486744
 SCF=  13  Eeigen=-1036.9759594194661 (Hartree)  NormRD=  0.0000069371770
 SCF=  14  Eeigen=-1037.0423234082675 (Hartree)  NormRD=  0.0000125288824
 SCF=  15  Eeigen=-1037.0071845184846 (Hartree)  NormRD=  0.0000002184740
 SCF=  16  Eeigen=-1037.0032957340156 (Hartree)  NormRD=  0.0000000386726
 SCF=  17  Eeigen=-1037.0028866472194 (Hartree)  NormRD=  0.0000000175881
 SCF=  18  Eeigen=-1037.0030171027049 (Hartree)  NormRD=  0.0000000032192
 SCF=  19  Eeigen=-1037.0029383840397 (Hartree)  NormRD=  0.0000000003130
 SCF=  20  Eeigen=-1037.0031007574880 (Hartree)  NormRD=  0.0000000000939
 SCF=  21  Eeigen=-1037.0030289254041 (Hartree)  NormRD=  0.0000000000182
 SCF=  22  Eeigen=-1037.0030274975115 (Hartree)  NormRD=  0.0000000000171
 SCF=  23  Eeigen=-1037.0030274333756 (Hartree)  NormRD=  0.0000000000171
 SCF=  24  Eeigen=-1037.0030273694624 (Hartree)  NormRD=  0.0000000000170
 SCF=  25  Eeigen=-1037.0030273057869 (Hartree)  NormRD=  0.0000000000170
 SCF=  26  Eeigen=-1037.0030272423435 (Hartree)  NormRD=  0.0000000000169
 SCF=  27  Eeigen=-1037.0030271791338 (Hartree)  NormRD=  0.0000000000169
 SCF=  28  Eeigen=-1037.0030271161545 (Hartree)  NormRD=  0.0000000000168
 SCF=  29  Eeigen=-1037.0030270534096 (Hartree)  NormRD=  0.0000000000168
 SCF=  30  Eeigen=-1037.0030269908937 (Hartree)  NormRD=  0.0000000000167
 SCF=  31  Eeigen=-1037.0030269286065 (Hartree)  NormRD=  0.0000000000167
 SCF=  32  Eeigen=-1037.0030268665487 (Hartree)  NormRD=  0.0000000000166
 SCF=  33  Eeigen=-1037.0030268047178 (Hartree)  NormRD=  0.0000000000166
 SCF=  34  Eeigen=-1037.0030267431202 (Hartree)  NormRD=  0.0000000000166
 SCF=  35  Eeigen=-1037.0030266817434 (Hartree)  NormRD=  0.0000000000165
 SCF=  36  Eeigen=-1037.0030266205929 (Hartree)  NormRD=  0.0000000000165
 SCF=  37  Eeigen=-1037.0030265596686 (Hartree)  NormRD=  0.0000000000164
 SCF=  38  Eeigen=-1037.0030264989671 (Hartree)  NormRD=  0.0000000000164
 SCF=  39  Eeigen=-1037.0030264384907 (Hartree)  NormRD=  0.0000000000163
 SCF=  40  Eeigen=-1037.0030263782326 (Hartree)  NormRD=  0.0000000000163
 SCF=  41  Eeigen=-1037.0030263182011 (Hartree)  NormRD=  0.0000000000162
 SCF=  42  Eeigen=-1037.0030262583866 (Hartree)  NormRD=  0.0000000000162
 SCF=  43  Eeigen=-1037.0030261987933 (Hartree)  NormRD=  0.0000000000161
 SCF=  44  Eeigen=-1037.0030261394206 (Hartree)  NormRD=  0.0000000000161
 SCF=  45  Eeigen=-1037.0030260802646 (Hartree)  NormRD=  0.0000000000160
 SCF=  46  Eeigen=-1037.0030260213268 (Hartree)  NormRD=  0.0000000000160
 SCF=  47  Eeigen=-1037.0030259626069 (Hartree)  NormRD=  0.0000000000160
 SCF=  48  Eeigen=-1037.0030259041014 (Hartree)  NormRD=  0.0000000000159
 SCF=  49  Eeigen=-1037.0030258458105 (Hartree)  NormRD=  0.0000000000159
 SCF=  50  Eeigen=-1037.0030257877372 (Hartree)  NormRD=  0.0000000000158
 SCF=  51  Eeigen=-1037.0030257298752 (Hartree)  NormRD=  0.0000000000158
 SCF=  52  Eeigen=-1037.0030256722246 (Hartree)  NormRD=  0.0000000000157
 SCF=  53  Eeigen=-1037.0030256147918 (Hartree)  NormRD=  0.0000000000157
 SCF=  54  Eeigen=-1037.0030255575657 (Hartree)  NormRD=  0.0000000000156
 SCF=  55  Eeigen=-1037.0030255005540 (Hartree)  NormRD=  0.0000000000156
 SCF=  56  Eeigen=-1037.0030254437484 (Hartree)  NormRD=  0.0000000000156
 SCF=  57  Eeigen=-1037.0030253871507 (Hartree)  NormRD=  0.0000000000155
 SCF=  58  Eeigen=-1037.0030253307673 (Hartree)  NormRD=  0.0000000000155
 SCF=  59  Eeigen=-1037.0030252745867 (Hartree)  NormRD=  0.0000000000154
 SCF=  60  Eeigen=-1037.0030252186152 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0      -349.0651955018158     -349.0651955018158
 n=  2  l=  0       -42.4321581296451      -42.4321581296451
 n=  2  l=  1       -36.5370656746290      -37.4113098648239
 n=  3  l=  0        -4.7195003902732       -4.7195003902732
 n=  3  l=  1        -3.0174944812987       -3.1304383356191
 n=  3  l=  2        -0.3757346734469       -0.3888403207145
 n=  4  l=  0        -0.2287585676141       -0.2287585676141


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

 Eeigen =    -1037.0030252186152
 Ekin   =     1828.1056981225452
 EHart  =      779.4746756021913
 Exc    =      -68.8896916575773
 Eec    =    -4332.8258660594001
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -1794.1351839922411


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =   60.6809593609   60.6809593609
<VPS> L=0, dif of log deris for semi local    =    6.4042024087    6.4042024087
<VPS> L=1, dif of log deris for all electrons =    0.0180935084    0.2262443354
<VPS> L=1, dif of log deris for semi local    =    0.0057465866    0.1587670966
<VPS> L=2, dif of log deris for all electrons =  107.5005127929   19.0376070857
<VPS> L=2, dif of log deris for semi local    = 4732.6108677141 1813.4015100671
<VPS> L=3, dif of log deris for all electrons =    0.0228432446    0.0236637624
<VPS> L=3, dif of log deris for semi local    =    0.0183011822    0.0183293108

<project.energies
12
 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
 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
-8.20000000000000e+00 2.74653569972143e-04  -2.21635532562251e+01   8.35954245067561e-02 8.35954245067561e-02  3.64242792065781e+00 3.64242792065781e+00  1.65498044724131e-03 1.69246311605766e-03  4.88627010028064e-03 4.91899496704493e-03  7.72369456626427e-03 7.76489690577424e-03  1.00255176362870e-02 1.00694540623874e-02  -1.30836425682659e-05 -1.32710183958650e-05  -1.77836781987010e-05 -1.96442491885535e-05  -1.53108979437043e-09 -1.52901086218794e-09  4.85087487652478e-09 4.84417610408423e-09  -1.00961257544044e-08 -1.00811945905594e-08  1.75396715630901e-08 1.75100691747090e-08
-8.17715631262525e+00 2.80999880857508e-04  -2.21635532562251e+01   8.35943906658905e-02 8.35943906658905e-02  3.64242800170119e+00 3.64242800170119e+00  1.69322142284246e-03 1.73157018883994e-03  4.99917520197196e-03 5.03265622936403e-03  7.90216290767954e-03 7.94431729348942e-03  1.02571732888046e-02 1.03021249367204e-02  -1.36952649323350e-05 -1.38914000265625e-05  -1.86150119145621e-05 -2.05625589912901e-05  -1.63969593898103e-09 -1.63746954006325e-09  5.19496626832552e-09 5.18779232593462e-09  -1.08122831591909e-08 -1.07962928698962e-08  1.87838285766261e-08 1.87521263758551e-08
-8.15431262525050e+00 2.87492833426279e-04  -2.21635532562251e+01   8.35933084940316e-02 8.35933084940316e-02  3.64242808653383e+00 3.64242808653383e+00  1.73234601747948e-03 1.77158089322496e-03  5.11468915700960e-03 5.14894381734231e-03  8.08475504618905e-03 8.12788347686966e-03  1.04941817165034e-02 1.05401720445816e-02  -1.43354788568583e-05 -1.45407826868925e-05  -1.94852078936540e-05 -2.15237969150357e-05  -1.75600593862604e-09 -1.75362161258521e-09  5.56346539700153e-09 5.55578257901187e-09  -1.15792403860900e-08 -1.15621158434677e-08  2.01162384721806e-08 2.00822875111795e-08
-8.13146893787575e+00 2.94135816069552e-04  -2.21635532562251e+01   8.35921757319488e-02 8.35921757319488e-02  3.64242817533285e+00 3.64242817533285e+00  1.77237464858701e-03 1.81251610907005e-03  5.23287224713339e-03 5.26791841644609e-03  8.27156626873750e-03 8.31569125117301e-03  1.07366666038382e-02 1.07837196124697e-02  -1.50056209126793e-05 -1.52205220890778e-05  -2.03960828163135e-05 -2.25299697049910e-05  -1.88056625755747e-09 -1.87801280200998e-09  5.95810359778836e-09 5.94987580767931e-09  -1.24006008630799e-08 -1.23822616101409e-08  2.15431613682109e-08 2.15068021336927e-08
-8.10862525050100e+00 3.00932295472632e-04  -2.21635532562251e+01   8.35909900147187e-02 8.35909900147187e-02  3.64242826828364e+00 3.64242826828364e+00  1.81332820537731e-03 1.85439719869518e-03  5.35378614698950e-03 5.38964211437681e-03  8.46269406402735e-03 8.50783862516072e-03  1.09847544931918e-02 1.10328947373367e-02  -1.57070901512621e-05 -1.59320373207543e-05  -2.13495382856750e-05 -2.35831779139222e-05  -2.01396212284403e-09 -2.01122754077783e-09  6.38073501620635e-09 6.37192359699128e-09  -1.32802236231812e-08 -1.32605834958106e-08  2.30713014375174e-08 2.30323631012999e-08
-8.08578156312625e+00 3.07885818424145e-04  -2.21635532562251e+01   8.35897488669134e-02 8.35897488669134e-02  3.64242836558027e+00 3.64242836558027e+00  1.85522805974142e-03 1.89724601803103e-03  5.47749395631585e-03 5.51417843347202e-03  8.65823817339412e-03 8.70442587224399e-03  1.12385748509120e-02 1.12878274529136e-02  -1.64413510254599e-05 -1.66768138075672e-05  -2.23475647973995e-05 -2.46856202872045e-05  -2.15682027396640e-09 -2.15389171737491e-09  6.83334531946496e-09 6.82390887206747e-09  -1.42222414355024e-08 -1.42012081576308e-08  2.47078384057189e-08 2.46661380221155e-08
-8.06293787575150e+00 3.15000013666949e-04  -2.21635532562251e+01   8.35884496973457e-02 8.35884496973457e-02  3.64242846742589e+00 3.64242846742589e+00  1.89809607740223e-03 1.94108492802466e-03  5.60406023287110e-03 5.64159236385493e-03  8.85830064285710e-03 8.90555558281230e-03  1.14982601348745e-02 1.15486507975699e-02  -1.72099364468187e-05 -1.74564064142574e-05  -2.33922458949559e-05 -2.58395983528345e-05  -2.30981190745154e-09 -2.30667561696935e-09  7.31806102579987e-09 7.30795521454681e-09  -1.52310802223883e-08 -1.52085549724477e-08  2.64604612840359e-08 2.64158029303146e-08
-8.04009418837675e+00 3.22278593791823e-04  -2.21635532562251e+01   8.35870897937755e-02 8.35870897937755e-02  3.64242857403313e+00 3.64242857403313e+00  1.94195462932527e-03 1.98593680630876e-03  5.73355102612462e-03 5.77195039734995e-03  9.06298587637271e-03 9.11133271777097e-03  1.17639458636072e-02 1.18155008837405e-02  -1.80144509857990e-05 -1.82724426907138e-05  -2.44857625191349e-05 -2.70475212259921e-05  -2.47365583038120e-09 -2.47029707063784e-09  7.83715949557545e-09 7.82633683989274e-09  -1.63114798539020e-08 -1.62873568005279e-08  2.83374044948682e-08 2.82895783507391e-08
-8.01725050100200e+00 3.29725357174906e-04  -2.21635532562251e+01   8.35856663170944e-02 8.35856663170944e-02  3.64242868562456e+00 3.64242868562456e+00  1.98682660339315e-03 2.03182505914046e-03  5.86603391172478e-03 5.90532056218194e-03  9.27240069031846e-03 9.32186466331563e-03  1.20357706870111e-02 1.20885169689570e-02  -1.88565742215967e-05 -1.91266262697645e-05  -2.56303975608702e-05 -2.83119106381827e-05  -2.64912183759062e-09 -2.64552482797875e-09  8.39307963109364e-09 8.38148928242639e-09  -1.74685164173364e-08 -1.74426822221364e-08  3.03474865598938e-08 3.02962679217024e-08
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2.83350100200401e+00 1.70048908885302e+01  -7.05679329495468e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
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2.94771943887776e+00 1.90624310798488e+01  -6.29510472789085e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
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3.01625050100200e+00 2.04146034675960e+01  -5.87814503509446e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.03909418837675e+00 2.08863155965153e+01  -5.74538862349493e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.06193787575150e+00 2.13689273901242e+01  -5.61563048166075e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.08478156312625e+00 2.18626907026430e+01  -5.48880289442882e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.10762525050100e+00 2.23678632077870e+01  -5.36483967596602e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.13046893787575e+00 2.28847085332359e+01  -5.24367613523875e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.15331262525050e+00 2.34134963982093e+01  -5.12524904232328e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.17615631262525e+00 2.39545027542217e+01  -5.00949659525765e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.19900000000000e+00 2.45080099290896e+01  -4.89635838755056e-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  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>