openmx-data 3.7.6-1 / usr / share / openmx / DFT_DATA13 / VPS / Ca_CA13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name           Ca_CA13
Log.print             off            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Ca_CA13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             20
max.occupied.N           4
total.electron        20.0
valence.electron      10.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  0.0
 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              6
<pseudo.NandL
 0  3  0  1.20  0.0 
 1  3  1  1.70  0.0 
 2  3  2  1.20  0.2
 3  4  0  2.80  0.3
 4  4  1  2.60  0.0
 5  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      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=-404.0657482529483 (Hartree)  NormRD=  1.0076053361831
 SCF=   2  Eeigen=-403.6260684534021 (Hartree)  NormRD=  0.9207034052570
 SCF=   3  Eeigen=-403.6272224664175 (Hartree)  NormRD=  0.8989071069554
 SCF=   4  Eeigen=-403.6842688677442 (Hartree)  NormRD=  0.2211501785572
 SCF=   5  Eeigen=-403.5017155888633 (Hartree)  NormRD=  0.0242527874916
 SCF=   6  Eeigen=-403.3926443031274 (Hartree)  NormRD=  0.0015414522056
 SCF=   7  Eeigen=-403.3727342085442 (Hartree)  NormRD=  0.0000656176373
 SCF=   8  Eeigen=-403.3663531810560 (Hartree)  NormRD=  0.0000022611553
 SCF=   9  Eeigen=-403.3659531945398 (Hartree)  NormRD=  0.0000000810366
 SCF=  10  Eeigen=-403.3655385017229 (Hartree)  NormRD=  0.0000000027815
 SCF=  11  Eeigen=-403.3655832060979 (Hartree)  NormRD=  0.0000000001099
 SCF=  12  Eeigen=-403.3655413229740 (Hartree)  NormRD=  0.0000000000038
 SCF=  13  Eeigen=-403.3655425428506 (Hartree)  NormRD=  0.0000000000031
 SCF=  14  Eeigen=-403.3655425544558 (Hartree)  NormRD=  0.0000000000031
 SCF=  15  Eeigen=-403.3655425660335 (Hartree)  NormRD=  0.0000000000031
 SCF=  16  Eeigen=-403.3655425775918 (Hartree)  NormRD=  0.0000000000031
 SCF=  17  Eeigen=-403.3655425891274 (Hartree)  NormRD=  0.0000000000031
 SCF=  18  Eeigen=-403.3655426006416 (Hartree)  NormRD=  0.0000000000031
 SCF=  19  Eeigen=-403.3655426121327 (Hartree)  NormRD=  0.0000000000030
 SCF=  20  Eeigen=-403.3655426236053 (Hartree)  NormRD=  0.0000000000030
 SCF=  21  Eeigen=-403.3655426350547 (Hartree)  NormRD=  0.0000000000030
 SCF=  22  Eeigen=-403.3655426464829 (Hartree)  NormRD=  0.0000000000030
 SCF=  23  Eeigen=-403.3655426578898 (Hartree)  NormRD=  0.0000000000030
 SCF=  24  Eeigen=-403.3655426692743 (Hartree)  NormRD=  0.0000000000030
 SCF=  25  Eeigen=-403.3655426806375 (Hartree)  NormRD=  0.0000000000030
 SCF=  26  Eeigen=-403.3655426919807 (Hartree)  NormRD=  0.0000000000030
 SCF=  27  Eeigen=-403.3655427033024 (Hartree)  NormRD=  0.0000000000030
 SCF=  28  Eeigen=-403.3655427146018 (Hartree)  NormRD=  0.0000000000030
 SCF=  29  Eeigen=-403.3655427258803 (Hartree)  NormRD=  0.0000000000030
 SCF=  30  Eeigen=-403.3655427371375 (Hartree)  NormRD=  0.0000000000030
 SCF=  31  Eeigen=-403.3655427483737 (Hartree)  NormRD=  0.0000000000030
 SCF=  32  Eeigen=-403.3655427595903 (Hartree)  NormRD=  0.0000000000030
 SCF=  33  Eeigen=-403.3655427707836 (Hartree)  NormRD=  0.0000000000030
 SCF=  34  Eeigen=-403.3655427819559 (Hartree)  NormRD=  0.0000000000030
 SCF=  35  Eeigen=-403.3655427931076 (Hartree)  NormRD=  0.0000000000029
 SCF=  36  Eeigen=-403.3655428042393 (Hartree)  NormRD=  0.0000000000029
 SCF=  37  Eeigen=-403.3655428153496 (Hartree)  NormRD=  0.0000000000029
 SCF=  38  Eeigen=-403.3655428264379 (Hartree)  NormRD=  0.0000000000029
 SCF=  39  Eeigen=-403.3655428375080 (Hartree)  NormRD=  0.0000000000029
 SCF=  40  Eeigen=-403.3655428485551 (Hartree)  NormRD=  0.0000000000029
 SCF=  41  Eeigen=-403.3655428595816 (Hartree)  NormRD=  0.0000000000029
 SCF=  42  Eeigen=-403.3655428705891 (Hartree)  NormRD=  0.0000000000029
 SCF=  43  Eeigen=-403.3655428815745 (Hartree)  NormRD=  0.0000000000029
 SCF=  44  Eeigen=-403.3655428925384 (Hartree)  NormRD=  0.0000000000029
 SCF=  45  Eeigen=-403.3655429034836 (Hartree)  NormRD=  0.0000000000029
 SCF=  46  Eeigen=-403.3655429144069 (Hartree)  NormRD=  0.0000000000029
 SCF=  47  Eeigen=-403.3655429253097 (Hartree)  NormRD=  0.0000000000029
 SCF=  48  Eeigen=-403.3655429361910 (Hartree)  NormRD=  0.0000000000029
 SCF=  49  Eeigen=-403.3655429470544 (Hartree)  NormRD=  0.0000000000029
 SCF=  50  Eeigen=-403.3655429578968 (Hartree)  NormRD=  0.0000000000029
 SCF=  51  Eeigen=-403.3655429687181 (Hartree)  NormRD=  0.0000000000028
 SCF=  52  Eeigen=-403.3655429795186 (Hartree)  NormRD=  0.0000000000028
 SCF=  53  Eeigen=-403.3655429902992 (Hartree)  NormRD=  0.0000000000028
 SCF=  54  Eeigen=-403.3655430010603 (Hartree)  NormRD=  0.0000000000028
 SCF=  55  Eeigen=-403.3655430117985 (Hartree)  NormRD=  0.0000000000028
 SCF=  56  Eeigen=-403.3655430225194 (Hartree)  NormRD=  0.0000000000028
 SCF=  57  Eeigen=-403.3655430332193 (Hartree)  NormRD=  0.0000000000028
 SCF=  58  Eeigen=-403.3655430438983 (Hartree)  NormRD=  0.0000000000028
 SCF=  59  Eeigen=-403.3655430545579 (Hartree)  NormRD=  0.0000000000028
 SCF=  60  Eeigen=-403.3655430651980 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0      -144.6472889003826     -144.6472889003826
 n=  2  l=  0       -15.1691895612228      -15.1691895612228
 n=  2  l=  1       -12.2385017517726      -12.3735091854101
 n=  3  l=  0        -1.7188385481670       -1.7188385481670
 n=  3  l=  1        -1.0219682984310       -1.0362460100032
 n=  4  l=  0        -0.1421166544012       -0.1421166544012


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

 Eeigen =     -403.3655430651980
 Ekin   =      683.8516724966078
 EHart  =      286.5101987426122
 Exc    =      -34.3319902771921
 Eec    =    -1614.8212043518438
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =     -678.7913233898159


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons = 1938.8859945075 1938.8859945075
<VPS> L=0, dif of log deris for semi local    = 17571.0054462464 17571.0054462464
<VPS> L=1, dif of log deris for all electrons =    9.7656102571    0.0588679314
<VPS> L=1, dif of log deris for semi local    = 49142.8052776413 1594.1663416856
<VPS> L=2, dif of log deris for all electrons =  572.9754502839 15663.9152253593
<VPS> L=2, dif of log deris for semi local    = 7234.1676607794 65687.1453303636
<VPS> L=3, dif of log deris for all electrons =  164.6009852210  259.4089334949
<VPS> L=3, dif of log deris for semi local    =  117.2888808850  102.9005916042

<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
 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
 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  -1.57170759610710e+01   -1.22031651183107e+01 -1.22031651183107e+01  8.34984701300372e+00 8.34984701300372e+00  -8.92551980727619e-03 -9.02226393296077e-03  4.27574846374832e-03 4.27707893222241e-03  -1.30495583396157e-05 -1.30820242097528e-05  2.94324028613106e-05 2.94854148118978e-05  -7.12354881143501e-05 -7.23080441164036e-05  9.37294836864780e-05 9.46126263870026e-05  -2.43790382854042e-09 -2.42887170717212e-09  8.86890993869199e-09 8.79926497501916e-09  -1.26736245754308e-08 -1.37103334866863e-08  2.82587057417455e-08 2.86552699997481e-08
-7.97755711422846e+00 3.43076496352363e-04  -1.57170759610710e+01   -1.22031645583834e+01 -1.22031645583834e+01  8.34984707218982e+00 8.34984707218982e+00  -9.12809817044824e-03 -9.22703803940643e-03  4.37279346119515e-03 4.37415412573347e-03  -1.36486422195705e-05 -1.36825985444675e-05  3.07835962852306e-05 3.08390419272400e-05  -7.45057924771970e-05 -7.56275877650523e-05  9.80324504557644e-05 9.89561367882124e-05  -2.60769641283331e-09 -2.59803523169484e-09  9.48660250688717e-09 9.41210698363050e-09  -1.35563038540042e-08 -1.46652163792818e-08  3.02268383535756e-08 3.06510221037716e-08
-7.95511422845691e+00 3.50863173896134e-04  -1.57170759610710e+01   -1.22031639728068e+01 -1.22031639728068e+01  8.34984713414420e+00 8.34984713414420e+00  -9.33527432348846e-03 -9.43645977017384e-03  4.47204104894088e-03 4.47343259481956e-03  -1.42752290504090e-05 -1.43107442543585e-05  3.21968207608995e-05 3.22548118210339e-05  -7.79262310696220e-05 -7.90995261369178e-05  1.02532959264926e-04 1.03499050519942e-04  -2.78931453273889e-09 -2.77898047973625e-09  1.01473154752445e-08 1.00676315657538e-08  -1.45004590377243e-08 -1.56866039375708e-08  3.23320453652280e-08 3.27857722207752e-08
-7.93267134268537e+00 3.58826582716501e-04  -1.57170759610710e+01   -1.22031633604020e+01 -1.22031633604020e+01  8.34984719899281e+00 8.34984719899281e+00  -9.54715261688885e-03 -9.65063460672365e-03  4.57354121811356e-03 4.57496434615712e-03  -1.49305814461984e-05 -1.49677270947349e-05  3.36749240287208e-05 3.37355773628625e-05  -8.15036962970222e-05 -8.27308554127883e-05  1.07240078930578e-04 1.08250521847471e-04  -2.98358180059529e-09 -2.97252801225634e-09  1.08540450824912e-08 1.07688114315286e-08  -1.55103717333615e-08 -1.67791280059797e-08  3.45838735847555e-08 3.50692011325490e-08
-7.91022845691383e+00 3.66970734016439e-04  -1.57170759610710e+01   -1.22031627199362e+01 -1.22031627199362e+01  8.34984726686740e+00 8.34984726686740e+00  -9.76383976927933e-03 -9.86967042431736e-03  4.67734509445478e-03 4.67880052138872e-03  -1.56160199853976e-05 -1.56548709295059e-05  3.52208845638036e-05 3.52843223924859e-05  -8.52453969826511e-05 -8.65288929554494e-05  1.12163294602275e-04 1.13220125291815e-04  -3.19137919080011e-09 -3.17955553975552e-09  1.16099962460958e-08 1.15188263311421e-08  -1.65906217481847e-08 -1.79477430223927e-08  3.69925347254620e-08 3.75116638569878e-08
-7.88778557114228e+00 3.75299730039682e-04  -1.57170759610710e+01   -1.22031620501201e+01 -1.22031620501201e+01  8.34984733790579e+00 8.34984733790579e+00  -9.98544492115898e-03 -1.00936775463287e-02  4.78350496407055e-03 4.78499342288181e-03  -1.63329258718918e-05 -1.63735603988363e-05  3.68378175777397e-05 3.69041677324283e-05  -8.91588728937295e-05 -9.05012920545064e-05  1.17312526875522e-04 1.18417874922817e-04  -3.41364903489894e-09 -3.40100190256180e-09  1.24185970960853e-08 1.23210774745175e-08  -1.77461078586714e-08 -1.91977484857533e-08  3.95689517144200e-08 4.01242366064742e-08
-7.86534268537074e+00 3.83817766137036e-04  -1.57170759610710e+01   -1.22031613496049e+01 -1.22031613496049e+01  8.34984741225220e+00 8.34984741225220e+00  -1.02120796898439e-02 -1.03227687997879e-02  4.89207429976641e-03 4.89359654007213e-03  -1.70827437181896e-05 -1.71252437092674e-05  3.85289812959085e-05 3.85983774765886e-05  -9.32520099344096e-05 -9.46560573481005e-05  1.22698151782209e-04 1.23854244537947e-04  -3.65139929491898e-09 -3.63787132833231e-09  1.32835145210967e-08 1.31792029552862e-08  -1.89820700256879e-08 -2.05348129884587e-08  4.23248082262221e-08 4.29187670167554e-08
-7.84289979959920e+00 3.92529132879600e-04  -1.57170759610710e+01   -1.22031606169803e+01 -1.22031606169803e+01  8.34984749005744e+00 8.34984749005744e+00  -1.04438582256623e-02 -1.05570595721840e-02  5.00310778798030e-03 5.00466457640469e-03  -1.78669844563909e-05 -1.79114355519272e-05  4.02977835229582e-05 4.03703655675476e-05  -9.75330560362152e-05 -9.90015609526042e-05  1.28331021698769e-04 1.29540188767448e-04  -3.90570813432685e-09 -3.89123798607626e-09  1.42086707971604e-08 1.40970942489906e-08  -2.03041131568846e-08 -2.19649999225321e-08  4.52726016665947e-08 4.59079278740941e-08
-7.82045691382766e+00 4.01438218219943e-04  -1.57170759610710e+01   -1.22031598507711e+01 -1.22031598507711e+01  8.34984757147928e+00 8.34984757147928e+00  -1.06808972694215e-02 -1.07966678695559e-02  5.11666135632639e-03 5.11825347688645e-03  -1.86872283827897e-05 -1.87337201547078e-05  4.21477885096936e-05 4.22237026758231e-05  -1.02010637777970e-04 -1.03546559332787e-04  1.34222487214163e-04 1.35487165148383e-04  -4.17772880733892e-09 -4.16225085735100e-09  1.51982613746242e-08 1.50789138603325e-08  -2.17182325240604e-08 -2.34947949761419e-08  4.84256998461388e-08 4.91052745843351e-08
-7.79801402805611e+00 4.10549509702336e-04  -1.57170759610710e+01   -1.22031590494343e+01 -1.22031590494343e+01  8.34984765668276e+00 8.34984765668276e+00  -1.09233162111800e-02 -1.10417143758993e-02  5.23279220176424e-03 5.23442045626390e-03  -1.95451283422488e-05 -1.95937544745624e-05  4.40827241352053e-05 4.41621233949360e-05  -1.06693777768705e-04 -1.08300210946447e-04  1.40384420001779e-04 1.41707157212024e-04  -4.46869488875645e-09 -4.45213894672133e-09  1.62567739038791e-08 1.61291141994952e-08  -2.32308409507630e-08 -2.51311355451621e-08  5.17984016012087e-08 5.25253066444982e-08
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2.90724248496994e+00 1.83062491464900e+01  -5.46261548143641e-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
2.92968537074148e+00 1.87217391630175e+01  -5.34138410568474e-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
2.95212825651303e+00 1.91466593993816e+01  -5.22284320788634e-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
2.97457114228457e+00 1.95812238897169e+01  -5.10693307848076e-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
2.99701402805611e+00 2.00256515260100e+01  -4.99359533303726e-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
3.01945691382766e+00 2.04801661683561e+01  -4.88277288284619e-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
3.04189979959920e+00 2.09449967577184e+01  -4.77440990616326e-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
3.06434268537074e+00 2.14203774312466e+01  -4.66845182009176e-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
3.08678557114228e+00 2.19065476402127e+01  -4.56484525308900e-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
3.10922845691383e+00 2.24037522706237e+01  -4.46353801808275e-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
3.13167134268537e+00 2.29122417665718e+01  -4.36447908618442e-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
3.15411422845691e+00 2.34322722563841e+01  -4.26761856098556e-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
3.17655711422846e+00 2.39641056816355e+01  -4.17290765342480e-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  -4.08029865721259e-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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-7.97755711422846e+00 3.43076496352363e-04  3.41896936280812e-01
-7.95511422845691e+00 3.50863173896134e-04  3.41896936280812e-01
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-7.88778557114228e+00 3.75299730039682e-04  3.41896936280812e-01
-7.86534268537074e+00 3.83817766137036e-04  3.41896936280812e-01
-7.84289979959920e+00 3.92529132879600e-04  3.41896936280812e-01
-7.82045691382766e+00 4.01438218219943e-04  3.41896936280813e-01
-7.79801402805611e+00 4.10549509702336e-04  3.41896936280813e-01
-7.77557114228457e+00 4.19867596723144e-04  3.41896936280813e-01
-7.75312825651303e+00 4.29397172842527e-04  3.41896936280814e-01
-7.73068537074148e+00 4.39143038148605e-04  3.41896936280815e-01
-7.70824248496994e+00 4.49110101675286e-04  3.41896936280816e-01
-7.68579959919840e+00 4.59303383874961e-04  3.41896936280817e-01
-7.66335671342685e+00 4.69728019147334e-04  3.41896936280819e-01
-7.64091382765531e+00 4.80389258425637e-04  3.41896936280822e-01
-7.61847094188377e+00 4.91292471821548e-04  3.41896936280825e-01
-7.59602805611222e+00 5.02443151330142e-04  3.41896936280829e-01
-7.57358517034068e+00 5.13846913596227e-04  3.41896936280834e-01
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-7.48381362725451e+00 5.62109646113212e-04  3.41896936280868e-01
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-7.37159919839679e+00 6.28861699909822e-04  3.41896936280968e-01
-7.34915631262525e+00 6.43134736182747e-04  3.41896936281000e-01
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-7.28182765531062e+00 6.87927120387902e-04  3.41896936281136e-01
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-7.16961322645291e+00 7.69620342459083e-04  3.41896936281558e-01
-7.14717034068136e+00 7.87088124430659e-04  3.41896936281685e-01
-7.12472745490982e+00 8.04952366046260e-04  3.41896936281831e-01
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density.PCC>