openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Na_CA13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Na_CA13
Log.print              OFF           # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Na_CA13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             11
max.occupied.N            3
total.electron        11.0
valence.electron       9.0
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   1.0  0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -8.5           # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax              3.5           # 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 0.050         # 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              6
<pseudo.NandL
 0  2  0  1.00  0.0   
 1  2  1  1.30  0.0  
 2  3  0  2.20  0.0
 3  3  1  2.20 -0.1
 4  3  2  1.20 -0.2
 5  4  0  2.50  0.2
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           1.50          # default=smallest_cutoff_vps
local.origin.ratio     2.30          # default=3.0
log.deri.RadF.calc      on           # ON|OFF
log.deri.MinE          -2.5          # 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  2.5 2.5
 2  2.5 2.5
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              0.08          # 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       40.000           # 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=-86.5178207637302 (Hartree)  NormRD=  0.0164307386926
 SCF=   2  Eeigen=-86.5646150491790 (Hartree)  NormRD=  0.0108409410061
 SCF=   3  Eeigen=-86.5631862006967 (Hartree)  NormRD=  0.0107759059235
 SCF=   4  Eeigen=-86.3331303636010 (Hartree)  NormRD=  0.0025958905492
 SCF=   5  Eeigen=-86.2050345664045 (Hartree)  NormRD=  0.0002843962911
 SCF=   6  Eeigen=-86.1636319949441 (Hartree)  NormRD=  0.0000176909935
 SCF=   7  Eeigen=-86.1542847496760 (Hartree)  NormRD=  0.0000007201833
 SCF=   8  Eeigen=-86.1523572896006 (Hartree)  NormRD=  0.0000000222130
 SCF=   9  Eeigen=-86.1520415916089 (Hartree)  NormRD=  0.0000000007835
 SCF=  10  Eeigen=-86.1519363098497 (Hartree)  NormRD=  0.0000000000276
 SCF=  11  Eeigen=-86.1519356961115 (Hartree)  NormRD=  0.0000000000043
 SCF=  12  Eeigen=-86.1519354268520 (Hartree)  NormRD=  0.0000000000041
 SCF=  13  Eeigen=-86.1519354116570 (Hartree)  NormRD=  0.0000000000041
 SCF=  14  Eeigen=-86.1519353964824 (Hartree)  NormRD=  0.0000000000041
 SCF=  15  Eeigen=-86.1519353813282 (Hartree)  NormRD=  0.0000000000041
 SCF=  16  Eeigen=-86.1519353661951 (Hartree)  NormRD=  0.0000000000041
 SCF=  17  Eeigen=-86.1519353510831 (Hartree)  NormRD=  0.0000000000041
 SCF=  18  Eeigen=-86.1519353359921 (Hartree)  NormRD=  0.0000000000040
 SCF=  19  Eeigen=-86.1519353209218 (Hartree)  NormRD=  0.0000000000040
 SCF=  20  Eeigen=-86.1519353058724 (Hartree)  NormRD=  0.0000000000040
 SCF=  21  Eeigen=-86.1519352908434 (Hartree)  NormRD=  0.0000000000040
 SCF=  22  Eeigen=-86.1519352758355 (Hartree)  NormRD=  0.0000000000040
 SCF=  23  Eeigen=-86.1519352608480 (Hartree)  NormRD=  0.0000000000040
 SCF=  24  Eeigen=-86.1519352458816 (Hartree)  NormRD=  0.0000000000040
 SCF=  25  Eeigen=-86.1519352309357 (Hartree)  NormRD=  0.0000000000040
 SCF=  26  Eeigen=-86.1519352160100 (Hartree)  NormRD=  0.0000000000040
 SCF=  27  Eeigen=-86.1519352011054 (Hartree)  NormRD=  0.0000000000040
 SCF=  28  Eeigen=-86.1519351862210 (Hartree)  NormRD=  0.0000000000040
 SCF=  29  Eeigen=-86.1519351713576 (Hartree)  NormRD=  0.0000000000039
 SCF=  30  Eeigen=-86.1519351565141 (Hartree)  NormRD=  0.0000000000039
 SCF=  31  Eeigen=-86.1519351416914 (Hartree)  NormRD=  0.0000000000039
 SCF=  32  Eeigen=-86.1519351268887 (Hartree)  NormRD=  0.0000000000039
 SCF=  33  Eeigen=-86.1519351121071 (Hartree)  NormRD=  0.0000000000039
 SCF=  34  Eeigen=-86.1519350973454 (Hartree)  NormRD=  0.0000000000039
 SCF=  35  Eeigen=-86.1519350826044 (Hartree)  NormRD=  0.0000000000039
 SCF=  36  Eeigen=-86.1519350678827 (Hartree)  NormRD=  0.0000000000039
 SCF=  37  Eeigen=-86.1519350531821 (Hartree)  NormRD=  0.0000000000039
 SCF=  38  Eeigen=-86.1519350385014 (Hartree)  NormRD=  0.0000000000039
 SCF=  39  Eeigen=-86.1519350238414 (Hartree)  NormRD=  0.0000000000039
 SCF=  40  Eeigen=-86.1519350092005 (Hartree)  NormRD=  0.0000000000038
 SCF=  41  Eeigen=-86.1519349945802 (Hartree)  NormRD=  0.0000000000038
 SCF=  42  Eeigen=-86.1519349799806 (Hartree)  NormRD=  0.0000000000038
 SCF=  43  Eeigen=-86.1519349654006 (Hartree)  NormRD=  0.0000000000038
 SCF=  44  Eeigen=-86.1519349508409 (Hartree)  NormRD=  0.0000000000038
 SCF=  45  Eeigen=-86.1519349363006 (Hartree)  NormRD=  0.0000000000038
 SCF=  46  Eeigen=-86.1519349217807 (Hartree)  NormRD=  0.0000000000038
 SCF=  47  Eeigen=-86.1519349072805 (Hartree)  NormRD=  0.0000000000038
 SCF=  48  Eeigen=-86.1519348928004 (Hartree)  NormRD=  0.0000000000038
 SCF=  49  Eeigen=-86.1519348783403 (Hartree)  NormRD=  0.0000000000038
 SCF=  50  Eeigen=-86.1519348638995 (Hartree)  NormRD=  0.0000000000038
 SCF=  51  Eeigen=-86.1519348494790 (Hartree)  NormRD=  0.0000000000038
 SCF=  52  Eeigen=-86.1519348350782 (Hartree)  NormRD=  0.0000000000037
 SCF=  53  Eeigen=-86.1519348206970 (Hartree)  NormRD=  0.0000000000037
 SCF=  54  Eeigen=-86.1519348063356 (Hartree)  NormRD=  0.0000000000037
 SCF=  55  Eeigen=-86.1519347919935 (Hartree)  NormRD=  0.0000000000037
 SCF=  56  Eeigen=-86.1519347776717 (Hartree)  NormRD=  0.0000000000037
 SCF=  57  Eeigen=-86.1519347633690 (Hartree)  NormRD=  0.0000000000037
 SCF=  58  Eeigen=-86.1519347490861 (Hartree)  NormRD=  0.0000000000037
 SCF=  59  Eeigen=-86.1519347348229 (Hartree)  NormRD=  0.0000000000037
 SCF=  60  Eeigen=-86.1519347205791 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0       -37.7771686072512      -37.7771686072512
 n=  2  l=  0        -2.0689992784516       -2.0689992784516
 n=  2  l=  1        -1.0560230760656       -1.0626039499551
 n=  3  l=  0        -0.1037178711116       -0.1037178711116


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

 Eeigen =      -86.1519347205791
 Ekin   =      161.5696377971264
 EHart  =       79.8405815202071
 Exc    =      -13.5395584364111
 Eec    =     -389.5295004676157
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =     -161.6588395866933


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    1.7509281888    1.7509281888
<VPS> L=0, dif of log deris for semi local    = 166239.1218654083 166239.1218654083
<VPS> L=1, dif of log deris for all electrons = 3586045.1808405076 73635204960.5051422119
<VPS> L=1, dif of log deris for semi local    = 37729.0639495383 73571854268.2594757080
<VPS> L=2, dif of log deris for all electrons =  182.4575444065  230.3293439138
<VPS> L=2, dif of log deris for semi local    =    0.0074008085    0.0016246504

<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
-8.50000000000000e+00 2.03468369010644e-04  -1.37961774179486e+01   4.22804372513971e+00 4.22804372513971e+00  -3.50653683540562e+00 -3.50653683540562e+00  -1.89590626166757e+01 -1.89590626166757e+01  1.35084052382607e-02 1.35553084097000e-02  -2.30903126364512e-02 -2.31444974324620e-02  -2.01039418898871e-06 -2.00948106384648e-06  1.44877823258194e-05 1.51066924762567e-05  -1.64781434858140e-05 -1.70228968015387e-05
-8.47595390781563e+00 2.08420286699490e-04  -1.37961774179486e+01   4.22804369502352e+00 4.22804369502352e+00  -3.50653949281272e+00 -3.50653949281272e+00  -1.89590626774882e+01 -1.89590626774882e+01  1.38371663351241e-02 1.38852110131633e-02  -2.36522723508487e-02 -2.37077758636501e-02  -2.10944102805474e-06 -2.10848291563613e-06  1.52015572356845e-05 1.58509594606520e-05  -1.72899782475877e-05 -1.78615701259179e-05
-8.45190781563126e+00 2.13492721837393e-04  -1.37961774179486e+01   4.22804366254768e+00 4.22804366254768e+00  -3.50654227853904e+00 -3.50654227853904e+00  -1.89590627384913e+01 -1.89590627384913e+01  1.41739286551229e-02 1.42231426211555e-02  -2.42279086661908e-02 -2.42847629895448e-02  -2.21336764402782e-06 -2.21236232792827e-06  1.59504979480970e-05 1.66318945114991e-05  -1.81418099609158e-05 -1.87415626669066e-05
-8.42786172344689e+00 2.18688607521477e-04  -1.37961774179486e+01   4.22804362761671e+00 4.22804362761671e+00  -3.50654519896829e+00 -3.50654519896829e+00  -1.89590627997611e+01 -1.89590627997611e+01  1.45188869275105e-02 1.45692986390564e-02  -2.48175544288789e-02 -2.48757924375893e-02  -2.32241445060769e-06 -2.32135960522625e-06  1.67363369883310e-05 1.74513041666087e-05  -1.90356091688290e-05 -1.96649101120113e-05
-8.40381563126252e+00 2.24010948233207e-04  -1.37961774179486e+01   4.22804359013005e+00 4.22804359013005e+00  -3.50654826079713e+00 -3.50654826079713e+00  -1.89590628613757e+01 -1.89590628613757e+01  1.48722406207123e-02 1.49238792278724e-02  -2.54215505853533e-02 -2.54812059542713e-02  -2.43683370603540e-06 -2.43572689119495e-06  1.75608922384761e-05 1.83110839670034e-05  -1.99734434976551e-05 -2.06337484415274e-05
-8.37976953907816e+00 2.29462821575707e-04  -1.37961774179486e+01   4.22804354998149e+00 4.22804354998149e+00  -3.50655147105122e+00 -3.50655147105122e+00  -1.89590629234156e+01 -1.89590629234156e+01  1.52341940576617e-02 1.52870894199734e-02  -2.60402463791819e-02 -2.61013536026739e-02  -2.55689009664175e-06 -2.55572875194409e-06  1.84260711427271e-05 1.92132228418560e-05  -2.09574824400391e-05 -2.16503188696818e-05
-8.35572344689379e+00 2.35047380053363e-04  -1.37961774179486e+01   4.22804350705938e+00 4.22804350705938e+00  -3.50655483710047e+00 -3.50655483710047e+00  -1.89590629859639e+01 -1.89590629859639e+01  1.56049565339421e-02 1.56591392376447e-02  -2.66739995529417e-02 -2.67365939648312e-02  -2.68286134914537e-06 -2.68164278804829e-06  1.93338751198562e-05 2.01598077094594e-05  -2.19900023736081e-05 -2.27169730292112e-05
-8.33167735470942e+00 2.40767852894732e-04  -1.37961774179486e+01   4.22804346124590e+00 4.22804346124590e+00  -3.50655836667653e+00 -3.50655836667653e+00  -1.89590630491061e+01 -1.89590630491061e+01  1.59847424388037e-02 1.60402438145243e-02  -2.73231765550106e-02 -2.73872943490040e-02  -2.81503887311714e-06 -2.81376027671962e-06  2.02864041930747e-05 2.11530283048739e-05  -2.30733918268912e-05 -2.38361784113684e-05
-8.30763126252505e+00 2.46627547919822e-04  -1.37961774179486e+01   4.22804341241708e+00 4.22804341241708e+00  -3.50656206789099e+00 -3.50656206789099e+00  -1.89590631129307e+01 -1.89590631129307e+01  1.63737713791258e-02 1.64306235199954e-02  -2.79881527513868e-02 -2.80538310019971e-02  -2.95372843509689e-06 -2.95238684561816e-06  2.12858618479927e-05 2.21951822454161e-05  -2.42101570046744e-05 -2.50105240739413e-05
-8.28358517034068e+00 2.52629853452811e-04  -1.37961774179486e+01   4.22804336044236e+00 4.22804336044236e+00  -3.50656594925351e+00 -3.50656594925351e+00  -1.89590631775288e+01 -1.89590631775288e+01  1.67722683063955e-02 1.68305040866056e-02  -2.86693126426602e-02 -2.87365893266394e-02  -3.09925086592200e-06 -3.09784317985928e-06  2.23345601299165e-05 2.32886803457105e-05  -2.54029275855728e-05 -2.62427266304879e-05
-8.25953907815631e+00 2.58778240281321e-04  -1.37961774179486e+01   4.22804330518437e+00 4.22804330518437e+00  -3.50657001969168e+00 -3.50657001969168e+00  -1.89590632429949e+01 -1.89590632429949e+01  1.71804636467754e-02 1.72401167405873e-02  -2.93670500862591e-02 -2.94359641045516e-02  -3.25194280290401e-06 -3.25046576385318e-06  2.34349249922740e-05 2.44360521945963e-05  -2.66544628052319e-05 -2.75356365346430e-05
-8.23549298597194e+00 2.65076263663375e-04  -1.37961774179486e+01   4.22804324649847e+00 4.22804324649847e+00  -3.50657428857165e+00 -3.50657428857165e+00  -1.89590633094268e+01 -1.89590633094268e+01  1.75985934343380e-02 1.76596983355535e-02  -3.00817685241011e-02 -3.01523597243309e-02  -3.41215746857014e-06 -3.41060765969274e-06  2.45895019085399e-05 2.56399520067914e-05  -2.79676578392278e-05 -2.88922446740321e-05
-8.21144689378758e+00 2.71527565383197e-04  -1.37961774179486e+01   4.22804318423259e+00 4.22804318423259e+00  -3.50657876572002e+00 -3.50657876572002e+00  -1.89590633769258e+01 -1.89590633769258e+01  1.80268994475408e-02 1.80894914894472e-02  -3.08138812157782e-02 -3.08861904152840e-02  -3.58026548777119e-06 -3.57863932389023e-06  2.58009617606431e-05 2.69031647628490e-05  -2.93455505004338e-05 -3.03156892890476e-05
-8.18740080160321e+00 2.78135875857047e-04  -1.37961774179486e+01   4.22804311822671e+00 4.22804311822671e+00  -3.50658346144656e+00 -3.50658346144656e+00  -1.89590634455969e+01 -1.89590634455969e+01  1.84656293490232e-02 1.85297447248239e-02  -3.15638114774139e-02 -3.16378804868425e-02  -3.75665574504601e-06 -3.75494946435238e-06  2.70721070174774e-05 2.82286126516114e-05  -3.07913282663448e-05 -3.18092632324902e-05
-8.16335470941884e+00 2.84905016290305e-04  -1.37961774179486e+01   4.22804304831251e+00 4.22804304831251e+00  -3.50658838656697e+00 -3.50658838656697e+00  -1.89590635155488e+01 -1.89590635155488e+01  1.89150368288043e-02 1.89807126125463e-02  -3.23319929263233e-02 -3.24078645737996e-02  -3.94173628422571e-06 -3.93994593957599e-06  2.84058782178071e-05 2.96193618300617e-05  -3.23083356526144e-05 -3.33764215868698e-05
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3.04212424849699e+00 2.09496983667708e+01  -4.29600457324362e-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
3.06617034068136e+00 2.14595622951191e+01  -4.19393456183386e-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
3.09021643286573e+00 2.19818350525054e+01  -4.09428966128513e-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
3.11426252505010e+00 2.25168186391881e+01  -3.99701225268377e-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
3.13830861723447e+00 2.30648224053661e+01  -3.90204608610085e-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
3.16235470941884e+00 2.36261632300583e+01  -3.80933624806604e-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
3.18640080160321e+00 2.42011657043365e+01  -3.71882912981428e-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
3.21044689378757e+00 2.47901623190178e+01  -3.63047239628693e-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
3.23449298597194e+00 2.53934936569246e+01  -3.54421495586936e-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
3.25853907815631e+00 2.60115085898242e+01  -3.46000693084763e-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
3.28258517034068e+00 2.66445644801615e+01  -3.37779962856703e-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
3.30663126252505e+00 2.72930273877007e+01  -3.29754551327592e-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
3.33067735470942e+00 2.79572722811968e+01  -3.21919817863851e-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
3.35472344689379e+00 2.86376832552185e+01  -3.14271232090078e-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
3.37876953907816e+00 2.93346537522477e+01  -3.06804371269382e-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
3.40281563126252e+00 3.00485867901850e+01  -2.99514917745979e-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
3.42686172344689e+00 3.07798951953914e+01  -2.92398656448527e-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
3.45090781563126e+00 3.15290018414024e+01  -2.85451472452802e-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
3.47495390781563e+00 3.22963398934507e+01  -2.78669348602266e-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
3.49900000000000e+00 3.30823530589417e+01  -2.72048363185178e-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
Pseudo.Potentials>


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