openmx-data 3.7.6-1 / usr / share / openmx / DFT_DATA13 / VPS / Si_PBE13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Si_PBE13
Log.print              OFF           # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Si_PBE13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             14
max.ocupied.N            3
total.electron        14.0
valence.electron       4.0
<ocupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  2.0  0.0
ocupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -8.0           # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax              3.5           # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num             10000           # default=4000
grid.num.output        500           # default=2000

#
# SCF
#

scf.maxIter             40            # 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  0.500         # default=0.800 
scf.Mixing.History      7            # default=5
scf.Mixing.StartPulay   4            # default=6
scf.criterion         1.0e-12        # default=1.0e-9

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

vps.type               MBK           # BHS|TM        
number.vps              6
<pseudo.NandL
 0  3  0  1.50  0.0 
 1  3  1  1.70  0.0
 2  3  2  1.80  0.0
 3  4  0  2.20 -0.1 
 4  4  1  2.40 -0.1 
 5  5  2  2.40  0.1 
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           1.50          # default=smallest_cutoff_vps
local.origin.ratio     1.50          # 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             70          # default=50
<log.deri.R
 0  2.8 2.8
 1  2.8 2.8
 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              0.1          # default=1.0     
pcc.ratio.origin       9.0           # default=6.0

#
# Pseudo atomic orbitals
#

maxL.pao                3            # default=2
num.pao                 5            # default=7 
radial.cutoff.pao      7.5           # 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       20.000           # default=20.000 (Hartree)
num.of.partition      1200           # default=300
matching.point.ratio  0.67           # default=0.67




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

 SCF=   1  Eeigen=-165.7065558976287 (Hartree)  NormRD=  0.0875178485593
 SCF=   2  Eeigen=-166.2697923111511 (Hartree)  NormRD=  0.1312482839868
 SCF=   3  Eeigen=-166.2658053362534 (Hartree)  NormRD=  0.1310122145882
 SCF=   4  Eeigen=-164.1457929276084 (Hartree)  NormRD=  0.0267726641962
 SCF=   5  Eeigen=-163.7221321568353 (Hartree)  NormRD=  0.0063016424936
 SCF=   6  Eeigen=-163.6400762169141 (Hartree)  NormRD=  0.0015174895908
 SCF=   7  Eeigen=-163.6179149555693 (Hartree)  NormRD=  0.0003665407741
 SCF=   8  Eeigen=-163.6088878751362 (Hartree)  NormRD=  0.0000883711150
 SCF=   9  Eeigen=-163.6043785207718 (Hartree)  NormRD=  0.0000212640691
 SCF=  10  Eeigen=-163.6019768430669 (Hartree)  NormRD=  0.0000051136757
 SCF=  11  Eeigen=-163.6006823633554 (Hartree)  NormRD=  0.0000012307788
 SCF=  12  Eeigen=-163.5999879884237 (Hartree)  NormRD=  0.0000002967803
 SCF=  13  Eeigen=-163.5996189293184 (Hartree)  NormRD=  0.0000000717445
 SCF=  14  Eeigen=-163.5994245993319 (Hartree)  NormRD=  0.0000000173947
 SCF=  15  Eeigen=-163.5993230938176 (Hartree)  NormRD=  0.0000000042308
 SCF=  16  Eeigen=-163.5992704087638 (Hartree)  NormRD=  0.0000000010325
 SCF=  17  Eeigen=-163.5992431905402 (Hartree)  NormRD=  0.0000000002528
 SCF=  18  Eeigen=-163.5992291740722 (Hartree)  NormRD=  0.0000000000621
 SCF=  19  Eeigen=-163.5992273527629 (Hartree)  NormRD=  0.0000000000473
 SCF=  20  Eeigen=-163.5992272535524 (Hartree)  NormRD=  0.0000000000466
 SCF=  21  Eeigen=-163.5992272410163 (Hartree)  NormRD=  0.0000000000465
 SCF=  22  Eeigen=-163.5992272284920 (Hartree)  NormRD=  0.0000000000464
 SCF=  23  Eeigen=-163.5992272159801 (Hartree)  NormRD=  0.0000000000463
 SCF=  24  Eeigen=-163.5992272034794 (Hartree)  NormRD=  0.0000000000462
 SCF=  25  Eeigen=-163.5992271909911 (Hartree)  NormRD=  0.0000000000461
 SCF=  26  Eeigen=-163.5992271785144 (Hartree)  NormRD=  0.0000000000460
 SCF=  27  Eeigen=-163.5992271660504 (Hartree)  NormRD=  0.0000000000459
 SCF=  28  Eeigen=-163.5992271535988 (Hartree)  NormRD=  0.0000000000458
 SCF=  29  Eeigen=-163.5992271411600 (Hartree)  NormRD=  0.0000000000457
 SCF=  30  Eeigen=-163.5992271287333 (Hartree)  NormRD=  0.0000000000456
 SCF=  31  Eeigen=-163.5992271163173 (Hartree)  NormRD=  0.0000000000456
 SCF=  32  Eeigen=-163.5992271039145 (Hartree)  NormRD=  0.0000000000455
 SCF=  33  Eeigen=-163.5992270915240 (Hartree)  NormRD=  0.0000000000454
 SCF=  34  Eeigen=-163.5992270791444 (Hartree)  NormRD=  0.0000000000453
 SCF=  35  Eeigen=-163.5992270667774 (Hartree)  NormRD=  0.0000000000452
 SCF=  36  Eeigen=-163.5992270544222 (Hartree)  NormRD=  0.0000000000451
 SCF=  37  Eeigen=-163.5992270420788 (Hartree)  NormRD=  0.0000000000450
 SCF=  38  Eeigen=-163.5992270297484 (Hartree)  NormRD=  0.0000000000449
 SCF=  39  Eeigen=-163.5992270174290 (Hartree)  NormRD=  0.0000000000448
 SCF=  40  Eeigen=-163.5992270051217 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0       -65.5902236996133      -65.5902236996133
 n=  2  l=  0        -5.1223958802110       -5.1223958802110
 n=  2  l=  1        -3.5014036466474       -3.5251688983298
 n=  3  l=  0        -0.3970611127118       -0.3970611127118
 n=  3  l=  1        -0.1494948780044       -0.1506531071133


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

 Eeigen =     -163.5992270051217
 Ekin   =      290.5954270049695
 EHart  =      132.1957321546315
 Exc    =      -20.6350025306832
 Eec    =     -691.9886813845599
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =     -289.8325247556421


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    1.0210121651    1.0210121651
<VPS> L=0, dif of log deris for semi local    =    0.3046228060    0.3046228060
<VPS> L=1, dif of log deris for all electrons =    1.7159598155    0.0797214682
<VPS> L=1, dif of log deris for semi local    =   49.4170347403   10.8866643511
<VPS> L=2, dif of log deris for all electrons =   46.9527901883   43.8475258369
<VPS> L=2, dif of log deris for semi local    =    3.3381077195    3.1326933355

<project.energies
 6
 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
project.energies>

<Pseudo.Potentials
-8.00000000000000e+00 3.35462627902512e-04  -4.00169877685929e+00   -6.18624950076114e+00 -6.18624950076114e+00  2.28749073932024e+00 2.28749073932024e+00  -4.98392332334551e-03 -4.94248488757838e-03  3.08971910638689e-04 3.25791469502251e-04  1.46525959885620e-06 1.46623596673354e-06  -4.08307491679463e-06 -4.13304885601412e-06
-7.97695591182365e+00 3.43282816780958e-04  -4.00169877685929e+00   -6.18624853069822e+00 -6.18624853069822e+00  2.28749070625847e+00 2.28749070625847e+00  -5.10010628837976e-03 -5.05770186223965e-03  3.16174551637452e-04 3.33386202197007e-04  1.53437110837456e-06 1.53539352830070e-06  -4.27565990955590e-06 -4.32799095198582e-06
-7.95391182364729e+00 3.51285307200643e-04  -4.00169877685929e+00   -6.18624751488841e+00 -6.18624751488841e+00  2.28749067164301e+00 2.28749067164301e+00  -5.21899763237070e-03 -5.17560469760526e-03  3.23545097730762e-04 3.41157980288990e-04  1.60674238145748e-06 1.60781302555339e-06  -4.47732847529506e-06 -4.53212779736118e-06
-7.93086773547094e+00 3.59474348912110e-04  -4.00169877685929e+00   -6.18624645117293e+00 -6.18624645117293e+00  2.28749063539976e+00 2.28749063539976e+00  -5.34066048937907e-03 -5.29625600283993e-03  3.31087463036286e-04 3.49110930971024e-04  1.68252717041828e-06 1.68364831325637e-06  -4.68850905330017e-06 -4.74589307521435e-06
-7.90782364729459e+00 3.67854290734620e-04  -4.00169877685929e+00   -6.18624533729193e+00 -6.18624533729193e+00  2.28749059745174e+00 2.28749059745174e+00  -5.46515946502999e-03 -5.41971984643930e-03  3.38805652914278e-04 3.57249277646165e-04  1.76188647955452e-06 1.76306050299091e-06  -4.90965029063022e-06 -4.96974092371834e-06
-7.88477955911824e+00 3.76429582865604e-04  -4.00169877685929e+00   -6.18624417087911e+00 -6.18624417087911e+00  2.28749055771843e+00 2.28749055771843e+00  -5.59256067080301e-03 -5.54606179023554e-03  3.46703766095074e-04 3.65577342169755e-04  1.84498890719968e-06 1.84621830543446e-06  -5.14122199521938e-06 -5.20414690091473e-06
-7.86173547094188e+00 3.85204779243959e-04  -4.00169877685929e+00   -6.18624294945660e+00 -6.18624294945660e+00  2.28749051611549e+00 2.28749051611549e+00  -5.72293175912095e-03 -5.67534892419425e-03  3.54785996854646e-04 3.74099547144673e-04  1.93201100390808e-06 1.93329838878401e-06  -5.38371613393344e-06 -5.44960899498548e-06
-7.83869138276553e+00 3.94184539968434e-04  -4.00169877685929e+00   -6.18624167042966e+00 -6.18624167042966e+00  2.28749047255464e+00 2.28749047255464e+00  -5.85634195925600e-03 -5.80764990202210e-03  3.63056637241902e-04 3.82820418269259e-04  2.02313764753384e-06 2.02448575408531e-06  -5.63764787769782e-06 -5.70664868217247e-06
-7.81564729458918e+00 4.03373633772387e-04  -4.00169877685929e+00   -6.18624033108115e+00 -6.18624033108115e+00  2.28749042694345e+00 2.28749042694345e+00  -5.99286211407112e-03 -5.94303497760328e-03  3.71520079358345e-04 3.91744586741155e-04  2.11856243600115e-06 2.11997412826452e-06  -5.90355669591750e-06 -5.97581203459218e-06
-7.79260320641283e+00 4.12776940556241e-04  -4.00169877685929e+00   -6.18623892856579e+00 -6.18623892856579e+00  2.28749037918512e+00 2.28749037918512e+00  -6.13256471761728e-03 -6.08157604228396e-03  3.80180817689448e-04 4.00876791715635e-04  2.21848809859999e-06 2.21996637569820e-06  -6.18200750251305e-06 -6.25767088029850e-06
-7.76955911823647e+00 4.22399453978973e-04  -4.00169877685929e+00   -6.18623745990411e+00 -6.18623745990411e+00  2.28749032917827e+00 2.28749032917827e+00  -6.27552395360556e-03 -6.22334666302501e-03  3.89043451491813e-04 4.10221882822801e-04  2.32312692668118e-06 2.32467492919524e-06  -6.47359185600767e-06 -6.55282401805757e-06
-7.74651503006012e+00 4.32246284110013e-04  -4.00169877685929e+00   -6.18623592197609e+00 -6.18623592197609e+00  2.28749027681676e+00 2.28749027681676e+00  -6.42181573477458e-03 -6.36842212144213e-03  3.98112687235063e-04 4.19784822742349e-04  2.43270122466583e-06 2.43432224130690e-06  -6.77892921621322e-06 -6.86189848941498e-06
-7.72347094188377e+00 4.42322660142962e-04  -4.00169877685929e+00   -6.18623431151456e+00 -6.18623431151456e+00  2.28749022198943e+00 2.28749022198943e+00  -6.57151774317450e-03 -6.51687945375521e-03  4.07393341100951e-04 4.29570689838778e-04  2.54744378232709e-06 2.54914125692326e-06  -7.09866826018548e-06 -7.18555091075689e-06
-7.70042685370742e+00 4.52633933172576e-04  -4.00169877685929e+00   -6.18623262509827e+00 -6.18623262509827e+00  2.28749016457987e+00 2.28749016457987e+00  -6.72470947138802e-03 -6.66879749166705e-03  4.16890341540961e-04 4.39584680857984e-04  2.66759836934807e-06 2.66937590816045e-06  -7.43348826024257e-06 -7.52446886819465e-06
-7.67738276553106e+00 4.63185579036485e-04  -4.00169877685929e+00   -6.18623085914460e+00 -6.18623085914460e+00  2.28749010446624e+00 2.28749010446624e+00  -6.88147226471111e-03 -6.82425690419306e-03  4.26608731892469e-04 4.49832113686620e-04  2.79342025320557e-06 2.79528163258983e-06  -7.78410052697450e-06 -7.87937237823526e-06
-7.65433867735471e+00 4.73983201223153e-04  -4.00169877685929e+00   -6.18622900990195e+00 -6.18622900990195e+00  2.28749004152090e+00 2.28749004152090e+00  -7.04188936431452e-03 -6.98334024046501e-03  4.36553673057826e-04 4.60318430175787e-04  2.92517674148121e-06 2.92712591591017e-06  -8.15124992030751e-06 -8.25101541734013e-06
-7.63129458917836e+00 4.85032533847629e-04  -4.00169877685929e+00   -6.18622707344178e+00 -6.18622707344178e+00  2.28748997561020e+00 2.28748997561020e+00  -7.20604595140995e-03 -7.14613197352966e-03  4.46730446243578e-04 4.71049199030721e-04  3.06314774975079e-06 3.06518886021555e-06  -8.53571643183339e-06 -8.64018752362056e-06
-7.60825050100200e+00 4.96339444696673e-04  -4.00169877685929e+00   -6.18622504565024e+00 -6.18622504565024e+00  2.28748990659417e+00 2.28748990659417e+00  -7.37402919244359e-03 -7.31271854516710e-03  4.57144455765321e-04 4.82030118767372e-04  3.20762639625919e-06 3.20976377906646e-06  -8.93831684176384e-06 -9.04771547407213e-06
-7.58520641282565e+00 5.07909938344863e-04  -4.00169877685929e+00   -6.18622292221950e+00 -6.18622292221950e+00  2.28748983432632e+00 2.28748983432632e+00  -7.54592828534083e-03 -7.48318841175132e-03  4.67801231916794e-04 4.93267020738371e-04  3.35891962464358e-06 3.36115782062786e-06  -9.35990645402918e-06 -9.47446504090930e-06
-7.56216232464930e+00 5.19750159343344e-04  -4.00169877685929e+00   -6.18622069863847e+00 -6.18622069863847e+00  2.28748975865317e+00 2.28748975865317e+00  -7.72183450682630e-03 -7.65763209117715e-03  4.78706433906879e-04 5.04765872229137e-04  3.51734885602834e-06 3.51969262019884e-06  -9.80138091320636e-06 -9.92134283073111e-06
-7.53911823647295e+00 5.31866395482914e-04  -4.00169877685930e+00   -6.18621837018339e+00 -6.18621837018339e+00  2.28748967941399e+00 2.28748967941399e+00  -7.90184126084493e-03 -7.83614221087923e-03  4.89865852863365e-04 5.16532779626415e-04  3.68325067187664e-06 3.68570498351887e-06  -1.02636781071346e-05 -1.03892982104234e-05
-7.51607414829659e+00 5.44265081133178e-04  -4.00169877685930e+00   -6.18621593190762e+00 -6.18621593190762e+00  2.28748959644057e+00 2.28748959644057e+00  -8.08604412810858e-03 -8.01881355696682e-03  5.01285414909278e-04 5.28573991660687e-04  3.85697752904959e-06 3.85954760230361e-06  -1.07477801592600e-05 -1.08793253238877e-05
-7.49303006012024e+00 5.56952800659543e-04  -4.00169877685930e+00   -6.18621337863125e+00 -6.18621337863125e+00  2.28748950955670e+00 2.28748950955670e+00  -8.27454091679447e-03 -8.20574312450163e-03  5.12971184307793e-04 5.40895902723297e-04  4.03889850859187e-06 4.04158980352943e-06  -1.12547155149392e-05 -1.13924652038799e-05
-7.46998597194389e+00 5.69936291919866e-04  -4.00169877685930e+00   -6.18621070493009e+00 -6.18621070493009e+00  2.28748941857786e+00 2.28748941857786e+00  -8.46743171442284e-03 -8.39703016894427e-03  5.24929366683118e-04 5.53505056262541e-04  4.22940009983469e-06 4.23221833405886e-06  -1.17855611261339e-05 -1.19298079834424e-05
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3.19942685370741e+00 2.45184734970367e+01  -1.63142293541009e-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
3.22247094188377e+00 2.50900396800028e+01  -1.59425814048770e-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
3.24551503006012e+00 2.56749300163485e+01  -1.55793998192168e-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
3.26855911823647e+00 2.62734551141340e+01  -1.52244917282601e-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
3.29160320641282e+00 2.68859328222071e+01  -1.48776686568161e-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
3.31464729458918e+00 2.75126883989982e+01  -1.45387464232729e-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
3.33769138276553e+00 2.81540546852497e+01  -1.42075450417870e-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
3.36073547094188e+00 2.88103722807726e+01  -1.38838886267014e-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
3.38377955911824e+00 2.94819897253228e+01  -1.35676052991407e-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
3.40682364729459e+00 3.01692636836948e+01  -1.32585270957342e-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
3.42986773547094e+00 3.08725591351295e+01  -1.29564898794730e-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
3.45291182364729e+00 3.15922495671375e+01  -1.26613332526576e-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
3.47595591182365e+00 3.23287171738416e+01  -1.23729004713335e-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
3.49900000000000e+00 3.30823530589417e+01  -1.20910383614262e-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
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
<density.PCC
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3.22247094188377e+00 2.50900396800028e+01  2.21636537739465e-20
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3.26855911823647e+00 2.62734551141340e+01  5.46824679889772e-21
3.29160320641282e+00 2.68859328222071e+01  2.65557209016210e-21
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3.36073547094188e+00 2.88103722807726e+01  2.76709368208386e-22
3.38377955911824e+00 2.94819897253228e+01  1.26010657773560e-22
3.40682364729459e+00 3.01692636836948e+01  5.64132185369067e-23
3.42986773547094e+00 3.08725591351295e+01  2.48172654023037e-23
3.45291182364729e+00 3.15922495671375e+01  1.07228678957301e-23
3.47595591182365e+00 3.23287171738416e+01  4.54760631018125e-24
3.49900000000000e+00 3.30823530589417e+01  1.89139564858578e-24
density.PCC>