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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            P_CA13
Log.print              OFF           # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     P_CA13       # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             15
max.occupied.N            3
total.electron        15.0
valence.electron       5.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  3.0  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              3.2           # 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   4            # default=6
scf.criterion         1.0e-14        # default=1.0e-9

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

vps.type               MBK           # BHS|TM        
number.vps              5
<pseudo.NandL
 0  3  0  1.4  0.0  
 1  3  1  1.5  0.0
 2  3  2  1.5 -0.2
 3  4  0  2.4 -0.4
 4  4  1  2.7  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           1.70          # 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             60          # default=50
<log.deri.R
 0  2.6 2.6
 1  2.7 2.7
 2  2.6 2.6
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              0.15          # default=1.0     
pcc.ratio.origin       5.00          # 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     1200            # default=300
matching.point.ratio  0.70           # default=0.67















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

 SCF=   1  Eeigen=-197.6907495959682 (Hartree)  NormRD=  0.1398326163396
 SCF=   2  Eeigen=-197.5675671450018 (Hartree)  NormRD=  0.1136407197079
 SCF=   3  Eeigen=-197.5399121127378 (Hartree)  NormRD=  0.1122032358610
 SCF=   4  Eeigen=-195.3791738102406 (Hartree)  NormRD=  0.0298934625883
 SCF=   5  Eeigen=-194.4937255152384 (Hartree)  NormRD=  0.0049588752247
 SCF=   6  Eeigen=-194.4407168745885 (Hartree)  NormRD=  0.0004636500730
 SCF=   7  Eeigen=-194.3968230921560 (Hartree)  NormRD=  0.0000223594774
 SCF=   8  Eeigen=-194.3892160010154 (Hartree)  NormRD=  0.0000007822781
 SCF=   9  Eeigen=-194.3861214147266 (Hartree)  NormRD=  0.0000000277315
 SCF=  10  Eeigen=-194.3862032180234 (Hartree)  NormRD=  0.0000000012607
 SCF=  11  Eeigen=-194.3858882473476 (Hartree)  NormRD=  0.0000000000777
 SCF=  12  Eeigen=-194.3859739632055 (Hartree)  NormRD=  0.0000000000102
 SCF=  13  Eeigen=-194.3859699513610 (Hartree)  NormRD=  0.0000000000082
 SCF=  14  Eeigen=-194.3859698939150 (Hartree)  NormRD=  0.0000000000082
 SCF=  15  Eeigen=-194.3859698365341 (Hartree)  NormRD=  0.0000000000082
 SCF=  16  Eeigen=-194.3859697792529 (Hartree)  NormRD=  0.0000000000081
 SCF=  17  Eeigen=-194.3859697220736 (Hartree)  NormRD=  0.0000000000081
 SCF=  18  Eeigen=-194.3859696649935 (Hartree)  NormRD=  0.0000000000081
 SCF=  19  Eeigen=-194.3859696080136 (Hartree)  NormRD=  0.0000000000080
 SCF=  20  Eeigen=-194.3859695511335 (Hartree)  NormRD=  0.0000000000080
 SCF=  21  Eeigen=-194.3859694943534 (Hartree)  NormRD=  0.0000000000080
 SCF=  22  Eeigen=-194.3859694376722 (Hartree)  NormRD=  0.0000000000080
 SCF=  23  Eeigen=-194.3859693810915 (Hartree)  NormRD=  0.0000000000079
 SCF=  24  Eeigen=-194.3859693246094 (Hartree)  NormRD=  0.0000000000079
 SCF=  25  Eeigen=-194.3859692682251 (Hartree)  NormRD=  0.0000000000079
 SCF=  26  Eeigen=-194.3859692119417 (Hartree)  NormRD=  0.0000000000079
 SCF=  27  Eeigen=-194.3859691557554 (Hartree)  NormRD=  0.0000000000078
 SCF=  28  Eeigen=-194.3859690996679 (Hartree)  NormRD=  0.0000000000078
 SCF=  29  Eeigen=-194.3859690436783 (Hartree)  NormRD=  0.0000000000078
 SCF=  30  Eeigen=-194.3859689877875 (Hartree)  NormRD=  0.0000000000078
 SCF=  31  Eeigen=-194.3859689319941 (Hartree)  NormRD=  0.0000000000077
 SCF=  32  Eeigen=-194.3859688762986 (Hartree)  NormRD=  0.0000000000077
 SCF=  33  Eeigen=-194.3859688207011 (Hartree)  NormRD=  0.0000000000077
 SCF=  34  Eeigen=-194.3859687652006 (Hartree)  NormRD=  0.0000000000076
 SCF=  35  Eeigen=-194.3859687097973 (Hartree)  NormRD=  0.0000000000076
 SCF=  36  Eeigen=-194.3859686544912 (Hartree)  NormRD=  0.0000000000076
 SCF=  37  Eeigen=-194.3859685992826 (Hartree)  NormRD=  0.0000000000076
 SCF=  38  Eeigen=-194.3859685441695 (Hartree)  NormRD=  0.0000000000075
 SCF=  39  Eeigen=-194.3859684891528 (Hartree)  NormRD=  0.0000000000075
 SCF=  40  Eeigen=-194.3859684342337 (Hartree)  NormRD=  0.0000000000075
 SCF=  41  Eeigen=-194.3859683794109 (Hartree)  NormRD=  0.0000000000075
 SCF=  42  Eeigen=-194.3859683246832 (Hartree)  NormRD=  0.0000000000074
 SCF=  43  Eeigen=-194.3859682700514 (Hartree)  NormRD=  0.0000000000074
 SCF=  44  Eeigen=-194.3859682155157 (Hartree)  NormRD=  0.0000000000074
 SCF=  45  Eeigen=-194.3859681610748 (Hartree)  NormRD=  0.0000000000074
 SCF=  46  Eeigen=-194.3859681067303 (Hartree)  NormRD=  0.0000000000073
 SCF=  47  Eeigen=-194.3859680524801 (Hartree)  NormRD=  0.0000000000073
 SCF=  48  Eeigen=-194.3859679983257 (Hartree)  NormRD=  0.0000000000073
 SCF=  49  Eeigen=-194.3859679442651 (Hartree)  NormRD=  0.0000000000073
 SCF=  50  Eeigen=-194.3859678902999 (Hartree)  NormRD=  0.0000000000073
 SCF=  51  Eeigen=-194.3859678364289 (Hartree)  NormRD=  0.0000000000072
 SCF=  52  Eeigen=-194.3859677826528 (Hartree)  NormRD=  0.0000000000072
 SCF=  53  Eeigen=-194.3859677289702 (Hartree)  NormRD=  0.0000000000072
 SCF=  54  Eeigen=-194.3859676753815 (Hartree)  NormRD=  0.0000000000072
 SCF=  55  Eeigen=-194.3859676218869 (Hartree)  NormRD=  0.0000000000071
 SCF=  56  Eeigen=-194.3859675684861 (Hartree)  NormRD=  0.0000000000071
 SCF=  57  Eeigen=-194.3859675151781 (Hartree)  NormRD=  0.0000000000071
 SCF=  58  Eeigen=-194.3859674619639 (Hartree)  NormRD=  0.0000000000071
 SCF=  59  Eeigen=-194.3859674088431 (Hartree)  NormRD=  0.0000000000070
 SCF=  60  Eeigen=-194.3859673558154 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0       -76.2757774418368      -76.2757774418368
 n=  2  l=  0        -6.3596301517497       -6.3596301517497
 n=  2  l=  1        -4.5610711007793       -4.5946944654951
 n=  3  l=  0        -0.5149325461965       -0.5149325461965
 n=  3  l=  1        -0.2049834114141       -0.2070101735368


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

 Eeigen =     -194.3859673558154
 Ekin   =      341.8098468273253
 EHart  =      153.4591544550257
 Exc    =      -21.8497224510461
 Eec    =     -814.2368005988453
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =     -340.8175217675404


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    1.9712537219    1.9712537219
<VPS> L=0, dif of log deris for semi local    =  148.8953137730  148.8953137730
<VPS> L=1, dif of log deris for all electrons = 150565.3003192550   85.7713277609
<VPS> L=1, dif of log deris for semi local    = 38737.2077161900  256.5019874798
<VPS> L=2, dif of log deris for all electrons =  161.2749882045  259.7362796532
<VPS> L=2, dif of log deris for semi local    =  243.7322608890  329.8981119732

<project.energies
 8
 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
project.energies>

<Pseudo.Potentials
-8.50000000000000e+00 2.03468369010644e-04  -6.47318172733355e+00   1.78839328116446e+00 1.78839328116446e+00  3.20302617917130e+00 3.20302617917130e+00  2.04576522696302e-03 2.02026950105661e-03  5.04486867760191e-04 5.22906569678662e-04  -1.00017354959539e-06 -1.00089983783065e-06  2.54951566806760e-06 2.54978679282175e-06  -2.75667575823892e-06 -2.78873967704284e-06  5.99371878633414e-06 6.01122446554714e-06
-8.47655511022044e+00 2.08295021580533e-04  -6.47318172733355e+00   1.78839272655235e+00 1.78839272655235e+00  3.20302619094127e+00 3.20302619094127e+00  2.09429448691302e-03 2.06819395438951e-03  5.16454249219598e-04 5.35310901143805e-04  -1.04818836934815e-06 -1.04894952412960e-06  2.67190896158385e-06 2.67219310208216e-06  -2.88901407901227e-06 -2.92261727394031e-06  6.28145617329055e-06 6.29980223867457e-06
-8.45311022044088e+00 2.13236171431468e-04  -6.47318172733355e+00   1.78839214531231e+00 1.78839214531231e+00  3.20302620327855e+00 3.20302620327855e+00  2.14397494197343e-03 2.11725525568005e-03  5.28705519755885e-04 5.48009486963381e-04  -1.09850821184266e-06 -1.09930590699050e-06  2.80017792690631e-06 2.80047570798860e-06  -3.02770549726846e-06 -3.06292186355552e-06  6.58300682051855e-06 6.60223361605873e-06
-8.42966533066132e+00 2.18294534654398e-04  -6.47318172733355e+00   1.78839153616609e+00 1.78839153616609e+00  3.20302621621030e+00 3.20302621621030e+00  2.19483389991147e-03 2.16748037235385e-03  5.41247413771838e-04 5.61009307424142e-04  -1.15124373310588e-06 -1.15207972279452e-06  2.93460463434813e-06 2.93491671085056e-06  -3.17305500283364e-06 -3.20996198316454e-06  6.89903385397513e-06 6.91918366042925e-06
-8.40622044088176e+00 2.23472891771062e-04  -6.47318172733355e+00   1.78839089777412e+00 1.78839089777412e+00  3.20302622976503e+00 3.20302622976503e+00  2.24689931623156e-03 2.21889691150021e-03  5.54086825424366e-04 5.74317508399814e-04  -1.20651090136969e-06 -1.20738702398524e-06  3.07548469542129e-06 3.07581175361637e-06  -3.32538222701633e-06 -3.36406098182626e-06  7.23023223394812e-06 7.25134936182406e-06
-8.38277555110220e+00 2.28774089262408e-04  -6.47318172733355e+00   1.78839022873245e+00 1.78839022873245e+00  3.20302624397257e+00 3.20302624397257e+00  2.30019980953687e-03 2.27153313504208e-03  5.67230812414288e-04 5.87941405279250e-04  -1.26443125209101e-06 -1.26534943427403e-06  3.22312791290133e-06 3.22347067200705e-06  -3.48502214549272e-06 -3.52555773144337e-06  7.57733028330874e-06 7.59946117030575e-06
-8.35933066132264e+00 2.34201041133265e-04  -6.47318172733355e+00   1.78838952756978e+00 1.78838952756978e+00  3.20302625886424e+00 3.20302625886424e+00  2.35476467725507e-03 2.32541797526577e-03  5.80686599866051e-04 6.01888486987723e-04  -1.32513215521441e-06 -1.32609441609665e-06  3.37785896209934e-06 3.37821817586078e-06  -3.65232581493505e-06 -3.69480737195858e-06  7.94109128913016e-06 7.96428460225758e-06
-8.33588577154309e+00 2.39756730514140e-04  -6.47318172733355e+00   1.78838879274420e+00 1.78838879274420e+00  3.20302627447281e+00 3.20302627447281e+00  2.41062391173671e-03 2.38058105071864e-03  5.94461584299363e-04 6.16166420103724e-04  -1.38874709526510e-06 -1.38975555090971e-06  3.54001810483936e-06 3.54039456318621e-06  -3.82766114500261e-06 -3.87218209232504e-06  8.32231518119361e-06 8.34662192379239e-06
-8.31244088176353e+00 2.45444211301013e-04  -6.47318172733355e+00   1.78838802263959e+00 1.78838802263959e+00  3.20302629083268e+00 3.20302629083268e+00  2.46780821673521e-03 2.43705268248357e-03  6.08563337695260e-04 6.30783053073283e-04  -1.45541596488817e-06 -1.45647283294300e-06  3.70996193771129e-06 3.71035646849492e-06  -4.01141370739348e-06 -4.05807194896838e-06  8.72184029107405e-06 8.74731391497555e-06
-8.28899599198397e+00 2.51266609834018e-04  -6.47318172733355e+00   1.78838721556251e+00 1.78838721556251e+00  3.20302630797982e+00 3.20302630797982e+00  2.52634902427747e-03 2.49486391083924e-03  6.22999611658397e-04 6.45746420524423e-04  -1.52528537247953e-06 -1.52639297705386e-06  3.88806417624457e-06 3.88847764705852e-06  -4.20398758373562e-06 -4.25288572354003e-06  9.14054519567235e-06 9.16724171874177e-06
-8.26555110220441e+00 2.57227126615962e-04  -6.47318172733355e+00   1.78838636973817e+00 1.78838636973817e+00  3.20302632595202e+00 3.20302632595202e+00  2.58627851193414e-03 2.55404651231509e-03  6.37778341678323e-04 6.61064747683823e-04  -1.59850896458517e-06 -1.59966974136056e-06  4.07471647672738e-06 4.07514979681525e-06  -4.40580625418234e-06 -4.45705182184824e-06  9.57935064924940e-06 9.60732877857197e-06
-8.24210621242485e+00 2.63329038071600e-04  -6.47318172733355e+00   1.78838548330643e+00 1.78838548330643e+00  3.20302634478884e+00 3.20302634478884e+00  2.64762962049941e-03 2.61463301715062e-03  6.52907651491642e-04 6.76746454898405e-04  -1.67524776377755e-06 -1.67646426536401e-06  4.27032929747819e-06 4.27078341973310e-06  -4.61731352866591e-06 -4.67101921594334e-06  1.00392216082097e-05 1.00685428691905e-05
-8.21866132264529e+00 2.69575698348649e-04  -6.47318172733355e+00   1.78838455431783e+00 1.78838455431783e+00  3.20302636453174e+00 3.20302636453174e+00  2.71043607208949e-03 2.67665672716820e-03  6.68395857547796e-04 6.92800162264081e-04  -1.75567052275229e-06 -1.75694542430160e-06  4.47533280146396e-06 4.47580872452401e-06  -4.83897452285704e-06 -4.89525843142917e-06  1.05211693530873e-05 1.05518982247490e-05
-8.19521643286573e+00 2.75970541161520e-04  -6.47318172733355e+00   1.78838358072961e+00 1.78838358072961e+00  3.20302638522416e+00 3.20302638522416e+00  2.77473238867021e-03 2.74015173406960e-03  6.84251473580767e-04 7.09234694364358e-04  -1.83995409542372e-06 -1.84129020051223e-06  4.69017780224973e-06 4.69067657269401e-06  -5.07127668097704e-06 -5.13026258217176e-06  1.10262537124011e-05 1.10584577691764e-05
-8.17177154308617e+00 2.82517081678789e-04  -6.47318172733355e+00   1.78838256040068e+00 1.78838256040068e+00  3.20302640691168e+00 3.20302640691168e+00  2.84055391102332e-03 2.80515293816589e-03  7.00483215289232e-04 7.26059085121405e-04  -1.92828382583534e-06 -1.92968407262916e-06  4.91533675535961e-06 4.91585947000971e-06  -5.31473084771088e-06 -5.37654845468030e-06  1.15555853932685e-05 1.15893354535997e-05
-8.14832665330661e+00 2.89218918455449e-04  -6.47318172733355e+00   1.78838149108728e+00 1.78838149108728e+00  3.20302642964200e+00 3.20302642964200e+00  2.90793681816254e-03 2.87169606755125e-03  7.17100005127730e-04 7.43282582762147e-04  -2.02085395574048e-06 -2.02232142345669e-06  5.15130479722966e-06 5.15185260556162e-06  -5.56987239157918e-06 -5.63465764454556e-06  1.21103284239033e-05 1.21456987059760e-05
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2.87077154308617e+00 1.76506311701114e+01  -2.83275988915490e-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
2.89421643286573e+00 1.80693373538373e+01  -2.76711862857446e-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
2.91766132264529e+00 1.84979760361011e+01  -2.70299841999823e-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
2.94110621242485e+00 1.89367828344577e+01  -2.64036401731193e-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
2.96455110220441e+00 1.93859989557536e+01  -2.57918099113121e-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
2.98799599198397e+00 1.98458713287157e+01  -2.51941570987630e-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
3.01144088176353e+00 2.03166527396850e+01  -2.46103532128504e-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
3.03488577154309e+00 2.07986019715698e+01  -2.40400773435442e-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
3.05833066132265e+00 2.12919839460964e+01  -2.34830160170050e-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
3.08177555110220e+00 2.17970698694327e+01  -2.29388630232717e-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
3.10522044088176e+00 2.23141373812672e+01  -2.24073192479406e-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
3.12866533066132e+00 2.28434707074242e+01  -2.18880925077467e-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
3.15211022044088e+00 2.33853608160996e+01  -2.13808973899529e-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
3.17555511022044e+00 2.39401055778021e+01  -2.08854550954628e-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
3.19900000000000e+00 2.45080099290896e+01  -2.04014932855678e-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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2.82388176352705e+00 1.68421010004169e+01  4.06225963450009e-17
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3.05833066132265e+00 2.12919839460964e+01  7.90072346029837e-20
3.08177555110220e+00 2.17970698694327e+01  3.92017185017498e-20
3.10522044088176e+00 2.23141373812672e+01  1.91560617118249e-20
3.12866533066132e+00 2.28434707074242e+01  9.21487549624324e-21
3.15211022044088e+00 2.33853608160996e+01  4.36159550323710e-21
3.17555511022044e+00 2.39401055778021e+01  2.03005701583141e-21
3.19900000000000e+00 2.45080099290896e+01  9.28304291129866e-22
density.PCC>