openmx-data 3.7.6-1 / usr / share / openmx / DFT_DATA13 / VPS / Be_CA13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Be_CA13
Log.print              OFF           # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Be_CA13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             4
max.occupied.N           2
total.electron         4.0
valence.electron       2.0 
<occupied.electrons 
 1   2.0
 2   2.0  0.0 
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -8.0           # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax              3.0           # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num             10000           # default=4000
grid.num.output        500           # default=2000

#
# SCF
#

scf.maxIter             50           # 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   4            # default=6
scf.criterion         1.0e-14        # default=1.0e-9

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

vps.type               MBK           # BHS|TM        
number.vps              4
<pseudo.NandL
 0  2  0  1.45  0.0 
 1  2  1  1.30  0.0
 2  3  1  1.90  0.0 
 3  3  2  1.60  0.0 
pseudo.NandL> 

Blochl.projector.num     3           # default=1 which means KB-form
local.type           Polynomial      # Simple|Polynomial
local.part.vps          0            # default=0
local.cutoff           1.30          # default=smallest_cutoff_vps
local.origin.ratio     1.20          # 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             60          # default=50
<log.deri.R
 0  2.5 2.5
 1  2.2 2.2
 2  2.2 2.2
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              0.1           # 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       40.000           # default=20.000 (Hartree)
num.of.partition      1000            # default=300
matching.point.ratio  0.67           # default=0.67








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

 SCF=   1  Eeigen= -8.0954935616936 (Hartree)  NormRD=  0.0011936556703
 SCF=   2  Eeigen= -8.1951410214619 (Hartree)  NormRD=  0.0007704760590
 SCF=   3  Eeigen= -8.1948825375944 (Hartree)  NormRD=  0.0007651797760
 SCF=   4  Eeigen= -8.1580270325208 (Hartree)  NormRD=  0.0001882074080
 SCF=   5  Eeigen= -8.1350880080651 (Hartree)  NormRD=  0.0000227443245
 SCF=   6  Eeigen= -8.1271582032086 (Hartree)  NormRD=  0.0000019602274
 SCF=   7  Eeigen= -8.1251748741314 (Hartree)  NormRD=  0.0000001493196
 SCF=   8  Eeigen= -8.1247470867317 (Hartree)  NormRD=  0.0000000097936
 SCF=   9  Eeigen= -8.1246512882655 (Hartree)  NormRD=  0.0000000004807
 SCF=  10  Eeigen= -8.1246293922358 (Hartree)  NormRD=  0.0000000000212
 SCF=  11  Eeigen= -8.1246270550211 (Hartree)  NormRD=  0.0000000000082
 SCF=  12  Eeigen= -8.1246270239590 (Hartree)  NormRD=  0.0000000000081
 SCF=  13  Eeigen= -8.1246270201873 (Hartree)  NormRD=  0.0000000000081
 SCF=  14  Eeigen= -8.1246270164188 (Hartree)  NormRD=  0.0000000000080
 SCF=  15  Eeigen= -8.1246270126540 (Hartree)  NormRD=  0.0000000000080
 SCF=  16  Eeigen= -8.1246270088928 (Hartree)  NormRD=  0.0000000000080
 SCF=  17  Eeigen= -8.1246270051353 (Hartree)  NormRD=  0.0000000000080
 SCF=  18  Eeigen= -8.1246270013815 (Hartree)  NormRD=  0.0000000000080
 SCF=  19  Eeigen= -8.1246269976313 (Hartree)  NormRD=  0.0000000000080
 SCF=  20  Eeigen= -8.1246269938848 (Hartree)  NormRD=  0.0000000000079
 SCF=  21  Eeigen= -8.1246269901420 (Hartree)  NormRD=  0.0000000000079
 SCF=  22  Eeigen= -8.1246269864027 (Hartree)  NormRD=  0.0000000000079
 SCF=  23  Eeigen= -8.1246269826671 (Hartree)  NormRD=  0.0000000000079
 SCF=  24  Eeigen= -8.1246269789351 (Hartree)  NormRD=  0.0000000000079
 SCF=  25  Eeigen= -8.1246269752068 (Hartree)  NormRD=  0.0000000000079
 SCF=  26  Eeigen= -8.1246269714821 (Hartree)  NormRD=  0.0000000000078
 SCF=  27  Eeigen= -8.1246269677610 (Hartree)  NormRD=  0.0000000000078
 SCF=  28  Eeigen= -8.1246269640435 (Hartree)  NormRD=  0.0000000000078
 SCF=  29  Eeigen= -8.1246269603297 (Hartree)  NormRD=  0.0000000000078
 SCF=  30  Eeigen= -8.1246269566195 (Hartree)  NormRD=  0.0000000000078
 SCF=  31  Eeigen= -8.1246269529129 (Hartree)  NormRD=  0.0000000000078
 SCF=  32  Eeigen= -8.1246269492098 (Hartree)  NormRD=  0.0000000000078
 SCF=  33  Eeigen= -8.1246269455104 (Hartree)  NormRD=  0.0000000000077
 SCF=  34  Eeigen= -8.1246269418146 (Hartree)  NormRD=  0.0000000000077
 SCF=  35  Eeigen= -8.1246269381224 (Hartree)  NormRD=  0.0000000000077
 SCF=  36  Eeigen= -8.1246269344337 (Hartree)  NormRD=  0.0000000000077
 SCF=  37  Eeigen= -8.1246269307487 (Hartree)  NormRD=  0.0000000000077
 SCF=  38  Eeigen= -8.1246269270673 (Hartree)  NormRD=  0.0000000000077
 SCF=  39  Eeigen= -8.1246269233894 (Hartree)  NormRD=  0.0000000000077
 SCF=  40  Eeigen= -8.1246269197151 (Hartree)  NormRD=  0.0000000000076
 SCF=  41  Eeigen= -8.1246269160444 (Hartree)  NormRD=  0.0000000000076
 SCF=  42  Eeigen= -8.1246269123773 (Hartree)  NormRD=  0.0000000000076
 SCF=  43  Eeigen= -8.1246269087137 (Hartree)  NormRD=  0.0000000000076
 SCF=  44  Eeigen= -8.1246269050537 (Hartree)  NormRD=  0.0000000000076
 SCF=  45  Eeigen= -8.1246269013973 (Hartree)  NormRD=  0.0000000000076
 SCF=  46  Eeigen= -8.1246268977444 (Hartree)  NormRD=  0.0000000000075
 SCF=  47  Eeigen= -8.1246268940950 (Hartree)  NormRD=  0.0000000000075
 SCF=  48  Eeigen= -8.1246268904493 (Hartree)  NormRD=  0.0000000000075
 SCF=  49  Eeigen= -8.1246268868070 (Hartree)  NormRD=  0.0000000000075
 SCF=  50  Eeigen= -8.1246268831683 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0        -3.8562697304560       -3.8562697304560
 n=  2  l=  0        -0.2060437111282       -0.2060437111282


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

 Eeigen =       -8.1246268831683
 Ekin   =       14.3175378024693
 EHart  =        7.1170577650679
 Exc    =       -2.5146759264269
 Eec    =      -33.3690843924524
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =      -14.4491647513421


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    0.2998993249    0.2998993249
<VPS> L=0, dif of log deris for semi local    =   13.7482097571   13.7482097571
<VPS> L=1, dif of log deris for all electrons =    8.8312085866    8.7294278959
<VPS> L=1, dif of log deris for semi local    =    6.4486587755    6.3564304456
<VPS> L=2, dif of log deris for all electrons =    0.0000027990    0.0000017286
<VPS> L=2, dif of log deris for semi local    =    0.0000919403    0.0000862657

<project.energies
 8
 0    1.00000000000000e+00   1.00000000000000e+00
 0    1.00000000000000e+00   1.00000000000000e+00
 0    1.00000000000000e+00   1.00000000000000e+00
 1   -1.00000000000000e+00  -1.00000000000000e+00
 1   -1.00000000000000e+00  -1.00000000000000e+00
 2   -1.00000000000000e+00  -1.00000000000000e+00
 2   -1.00000000000000e+00  -1.00000000000000e+00
 2   -1.00000000000000e+00  -1.00000000000000e+00
project.energies>

<Pseudo.Potentials
-8.00000000000000e+00 3.35462627902512e-04  -1.84714749533766e+00   1.65205024119985e+00 1.65205024119985e+00  1.18526701870612e+00 1.18526701870612e+00  1.15537413319675e-01 1.15537413319675e-01  5.43595242739915e-03 5.43776660549368e-03  -1.71272695357975e-03 -1.84502826288926e-03  -8.60589055513972e-07 -8.59875270477701e-07  2.74237915804469e-06 2.73903792499521e-06  -6.42535819390911e-06 -6.37835891614941e-06
-7.97795791583166e+00 3.42939018295156e-04  -1.84714749533766e+00   1.65205024383644e+00 1.65205024383644e+00  1.18526702095974e+00 1.18526702095974e+00  1.15537414397420e-01 1.15537414397420e-01  5.55710241724624e-03 5.55895702778808e-03  -1.75089768565340e-03 -1.88614754106477e-03  -8.99376071622905e-07 -8.98630116073248e-07  2.86597903838304e-06 2.86248721492245e-06  -6.71495108174650e-06 -6.66583353195582e-06
-7.95591583166333e+00 3.50582033547483e-04  -1.84714749533766e+00   1.65205024659847e+00 1.65205024659847e+00  1.18526702334125e+00 1.18526702334125e+00  1.15537415577432e-01 1.15537415577432e-01  5.68095245162122e-03 5.68284839573501e-03  -1.78991908855453e-03 -1.92818320186392e-03  -9.39911230499993e-07 -9.39131654501994e-07  2.99514960336178e-06 2.99150040233395e-06  -7.01759600992697e-06 -6.96626471693523e-06
-7.93387374749499e+00 3.58395387195359e-04  -1.84714749533766e+00   1.65205024949145e+00 1.65205024949145e+00  1.18526702585583e+00 1.18526702585583e+00  1.15537416863135e-01 1.15537416863135e-01  5.80756270577206e-03 5.80950090466660e-03  -1.82981011877204e-03 -1.97115566615341e-03  -9.82273321469494e-07 -9.81458609739191e-07  3.13014192542022e-06 3.12632825376982e-06  -7.33388123782834e-06 -7.28023642755120e-06
-7.91183166332665e+00 3.66382875537499e-04  -1.84714749533766e+00   1.65205025252115e+00 1.65205025252115e+00  1.18526702850893e+00 1.18526702850893e+00  1.15537418258161e-01 1.15537418258161e-01  5.93699469605256e-03 5.93897609146855e-03  -1.87059015512106e-03 -2.01508580975346e-03  -1.02654468491355e-06 -1.02569325387267e-06  3.27121839290537e-06 3.26723283789095e-06  -7.66442153784723e-06 -7.60835893935255e-06
-7.88978957915832e+00 3.74548379479995e-04  -1.84714749533766e+00   1.65205025569359e+00 1.65205025569359e+00  1.18526703130623e+00 1.18526703130623e+00  1.15537419766316e-01 1.15537419766316e-01  6.06931130981085e-03 6.07133686447849e-03  -1.91227900814444e-03 -2.05999497356639e-03  -1.07281137231934e-06 -1.07192156701727e-06  3.41865322008305e-06 3.41448803486866e-06  -8.00985939034790e-06 -7.95127003318146e-06
-7.86774749498998e+00 3.82895866421933e-04  -1.84714749533766e+00   1.65205025901507e+00 1.65205025901507e+00  1.18526703425369e+00 1.18526703425369e+00  1.15537421391596e-01 1.15537421391596e-01  6.20457683594379e-03 6.20664753405069e-03  -1.95489692972361e-03 -2.10590497392939e-03  -1.12116331353958e-06 -1.12023340443657e-06  3.57273298013509e-06 3.56838006873257e-06  -8.37086623246728e-06 -8.30963623484408e-06
-7.84570541082164e+00 3.91429392183056e-04  -1.84714749533766e+00   1.65205026249217e+00 1.65205026249217e+00  1.18526703735756e+00 1.18526703735756e+00  1.15537423138221e-01 1.15537423138221e-01  6.34285699613244e-03 6.34497384380191e-03  -1.99846462290231e-03 -2.15283811319864e-03  -1.17169449159149e-06 -1.17072267119692e-06  3.73375716217899e-06 3.72920806371156e-06  -8.74814376320430e-06 -8.68415411065340e-06
-7.82366332665331e+00 4.00153102974371e-04  -1.84714749533766e+00   1.65205026613178e+00 1.65205026613178e+00  1.18526704062438e+00 1.18526704062438e+00  1.15537425010594e-01 1.15537425010594e-01  6.48421897677349e-03 6.48638300255348e-03  -2.04300325192904e-03 -2.20081719056689e-03  -1.22450312533399e-06 -1.22348750469309e-06  3.90203875339242e-06 3.89728462564906e-06  -9.14242530732937e-06 -9.07555162136241e-06
-7.80162124248497e+00 4.09071237412683e-04  -1.84714749533766e+00   1.65205026994110e+00 1.65205026994110e+00  1.18526704406099e+00 1.18526704406099e+00  1.15537427013369e-01 1.15537427013369e-01  6.62873146162247e-03 6.63094371698545e-03  -2.08853445252203e-03 -2.24986551312183e-03  -1.27969186037822e-06 -1.27863046540046e-06  4.07790484737438e-06 4.07293644962298e-06  -9.55447724076608e-06 -9.48458953711937e-06
-7.77957915831663e+00 4.18188128580029e-04  -1.84714749533766e+00   1.65205027392765e+00 1.65205027392765e+00  1.18526704767455e+00 1.18526704767455e+00  1.15537429151424e-01 1.15537429151424e-01  6.77646466516421e-03 6.77872622501820e-03  -2.13508034236225e-03 -2.30000690715085e-03  -1.33736796860238e-06 -1.33625873622439e-06  4.26169727992510e-06 4.25650495495102e-06  -9.98510048021447e-06 -9.91206291619532e-06
-7.75753707414830e+00 4.27508206129002e-04  -1.84714749533766e+00   1.65205027809930e+00 1.65205027809930e+00  1.18526705147254e+00 1.18526705147254e+00  1.15537431429862e-01 1.15537431429862e-01  6.92749036672711e-03 6.92980232993810e-03  -2.18266353181920e-03 -2.35126572969478e-03  -1.39764355665883e-06 -1.39648433083434e-06  4.45377329348089e-06 4.44834694881594e-06  -1.04351320399126e-05 -1.03588026503581e-05
-7.73549498997996e+00 4.37035998434999e-04  -1.84714749533766e+00   1.65205028246427e+00 1.65205028246427e+00  1.18526705546282e+00 1.18526705546282e+00  1.15537433854063e-01 1.15537433854063e-01  7.08188194535767e-03 7.08424543528363e-03  -2.23130713491449e-03 -2.40366688035986e-03  -1.46063578387855e-06 -1.45942431138764e-06  4.65450623149499e-06 4.64883531980045e-06  -1.09054466585609e-05 -1.08256770798968e-05
-7.71345290581162e+00 4.46776134796444e-04  -1.84714749533766e+00   1.65205028703116e+00 1.65205028703116e+00  1.18526705965360e+00 1.18526705965360e+00  1.15537436429649e-01 1.15537436429649e-01  7.23971441547203e-03 7.24213058050897e-03  -2.28103478052915e-03 -2.45723581339061e-03  -1.52646708999666e-06 -1.52520101606615e-06  4.86428626411446e-06 4.85835976267995e-06  -1.13969584995729e-05 -1.13135936814352e-05
-7.69141082164329e+00 4.56733347684031e-04  -1.84714749533766e+00   1.65205029180896e+00 1.65205029180896e+00  1.18526706405345e+00 1.18526706405345e+00  1.15537439162532e-01 1.15537439162532e-01  7.40106446330226e-03 7.40353447744228e-03  -2.33187062385894e-03 -2.51199855001072e-03  -1.59526543314160e-06 -1.59394229686795e-06  5.08352114656331e-06 5.07732753588165e-06  -1.19106229279561e-05 -1.18235008318157e-05
-7.66936873747495e+00 4.66912475040111e-04  -1.84714749533766e+00   1.65205029680706e+00 1.65205029680706e+00  1.18526706867136e+00 1.18526706867136e+00  1.15537442058894e-01 1.15537442058894e-01  7.56601048415462e-03 7.56853554755654e-03  -2.38383935812393e-03 -2.56798169103801e-03  -1.66716453855042e-06 -1.66578176811645e-06  5.31263701170623e-06 5.30616425308265e-06  -1.24474383672772e-05 -1.23563896514815e-05
-7.64732665330661e+00 4.77318462629316e-04  -1.84714749533767e+00   1.65205030203528e+00 1.65205030203528e+00  1.18526707351672e+00 1.18526707351672e+00  1.15537445125234e-01 1.15537445125234e-01  7.73463262049821e-03 7.73721396007095e-03  -2.43696622653776e-03 -2.62521242977848e-03  -1.74230415849382e-06 -1.74085906616978e-06  5.55207919833320e-06 5.54531471048544e-06  -1.30084482403215e-05 -1.29132959309405e-05
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2.71245290581162e+00 1.50661861627949e+01  -1.32747596408183e-01   -2.17624818743087e-12 -2.17624818743087e-12  5.53554521245510e-12 5.53554521245510e-12  -8.62170043774953e-12 -8.62170043774953e-12  0.00000000000000e+00 0.00000000000000e+00  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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2.77857915831663e+00 1.60961346339343e+01  -1.24253433866260e-01   -4.17138140514585e-13 -4.17138140514585e-13  1.06104029283666e-12 1.06104029283666e-12  -1.65258723698217e-12 -1.65258723698217e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.80062124248497e+00 1.64548660583206e+01  -1.21544593141295e-01   -2.39910242831971e-13 -2.39910242831971e-13  6.10240131890299e-13 6.10240131890299e-13  -9.50458768344233e-13 -9.50458768344233e-13  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.82266332665331e+00 1.68215924602446e+01  -1.18894807669475e-01   -1.41937213005528e-13 -1.41937213005528e-13  3.61034120367553e-13 3.61034120367553e-13  -5.62316417147880e-13 -5.62316417147880e-13  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.84470541082164e+00 1.71964920222170e+01  -1.16302789991152e-01   -8.88190864175945e-14 -8.88190864175945e-14  2.25921870916610e-13 2.25921870916610e-13  -3.51876927027338e-13 -3.51876927027338e-13  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.86674749498998e+00 1.75797468978673e+01  -1.13767280714504e-01   -6.01879009252029e-14 -6.01879009252029e-14  1.53095057914043e-13 1.53095057914043e-13  -2.38448000916402e-13 -2.38448000916402e-13  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.88878957915832e+00 1.79715433004475e+01  -1.11287047903631e-01   -4.43850365997787e-14 -4.43850365997787e-14  1.12898599947166e-13 1.12898599947166e-13  -1.75841374802572e-13 -1.75841374802572e-13  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.91083166332665e+00 1.83720715933085e+01  -1.08860886479986e-01   -3.50076235421644e-14 -3.50076235421644e-14  8.90460386786141e-14 8.90460386786141e-14  -1.38690629227338e-13 -1.38690629227338e-13  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.93287374749499e+00 1.87815263823919e+01  -1.06487617636863e-01   -2.87195115854095e-14 -2.87195115854095e-14  7.30514808295809e-14 7.30514808295809e-14  -1.13778849657338e-13 -1.13778849657338e-13  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.95491583166333e+00 1.92001066107841e+01  -1.04166088266932e-01   -2.39009182111795e-14 -2.39009182111795e-14  6.07948176239226e-14 6.07948176239226e-14  -9.46889007670165e-14 -9.46889007670165e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.97695791583166e+00 1.96280156553777e+01  -1.01895170402989e-01   -1.98413043274488e-14 -1.98413043274488e-14  5.04687086832117e-14 5.04687086832117e-14  -7.86058210044734e-14 -7.86058210044734e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.99900000000000e+00 2.00654614256862e+01  -9.96737606641538e-02   -1.62758205992089e-14 -1.62758205992089e-14  4.13994783392878e-14 4.13994783392878e-14  -6.44803497385911e-14 -6.44803497385911e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
Pseudo.Potentials>


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