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

 System.CurrrentDirectory    ./
 System.Name                 Ca_PBE
 Log.print                   OFF

 <<< Calculation type >>>
 eq.type                     dirac2
 calc.type                   VPS
 xc.type                     GGA

 <<< Atom >>>
 AtomSpecies                 20
 max.ocupied.N               4
 total.electron              20.0000
 valence.electron            10.0000

 <ocupied.electrons
 1  2.0000 
 2  2.0000  6.0000 
 3  2.0000  6.0000  0.0000 
 4  2.0000  0.0000  0.0000  0.0000 
 ocupied.electrons>

 <<< parameters for solving 1D-differential equations >>>
 grid.xmin                   -7.000
 grid.xmax                    3.200
 grid.num                    9000
 grid.num.output             2000

 <<< SCF >>>
 scf.maxIter                 40
 scf.Mixing.Type             Simple
 scf.Init.Mixing.Weight      0.10000
 scf.Min.Mixing.Weight       0.00100
 scf.Max.Mixing.Weight       0.80000
 scf.Mixing.History          7
 scf.Mixing.StartPulay       4
 scf.criterion               0.00000000010000

 <<< Pseudo potential >>>
 vps.type                    TM
 number.vps                  4
 <pseudo.NandL
  0    3   0   1.3000
  1    3   1   1.3000
  2    3   2   1.8000
  3    4   0   2.2000
 pseudo.NandL>
 Blochl.projector.num        2
 local.type                  Polynomial
 local.part.vps              4
 local.cutoff                1.70000
 local.origin.ratio          3.30000
 log.deri.RadF.calc          ON
 log.deri.MinE               -2.00000
 log.deri.MaxE               2.00000
 log.deri.num                50
 <log.deri.R
  0   2.4000  2.4000
  1   2.4000  2.4000
  2   2.4000  2.4000
 log.deri.R>
 ghost.check                 OFF

charge.states.num            1
<charge.states
   0.000
charge.states>

 <<< Core electron density for partial core correction >>>
 charge.pcc.calc             ON
 pcc.ratio                   0.10000
 pcc.ratio.origin            3.00000

 <<< Pseudo atomic orbitals >>>
 maxL.pao                    3
 num.pao                     5
 radial.cutoff.pao           5.00000
 height.of.wall              20000.00000
 rising.edge                 0.20000
 search.LowerE               -3.00000
 search.UpperE               20.00000
 num.of.partition            1200
 matching.point.ratio        0.67000

***************************************************
    SCF history in all electrons calculations      
***************************************************


***************************************************
 Eigenvalues (Hartree) in all electrons calculations
***************************************************

                         j=l+1/2                j=l-1/2
 n=  1  l=  0      -140.9411702789339     -140.9411702789339
 n=  2  l=  0       -15.0667597470315      -15.0667597470315
 n=  2  l=  1       -12.3318023445828      -12.4633232677799
 n=  3  l=  0        -1.7176689938913       -1.7176689938913
 n=  3  l=  1        -1.0420200256948       -1.0558523058861
 n=  4  l=  0        -0.1461627911516       -0.1461627911516


***************************************************
  Energies (Hartree) in all electrons calculations 
***************************************************

 Eeigen =     -396.4225174538475
 Ekin   =      673.2399507009180
 EHart  =      286.4789516862741
 Exc    =      -30.2849969222318
 Eec    =    -1604.6217981498235
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =     -675.1878926848632


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons = 2430.6380062978 2430.6380062978
<VPS> L=0, dif of log deris for semi local    = 3771.0136961851 3771.0136961851
<VPS> L=1, dif of log deris for all electrons =    1.1174390982   16.5785793161
<VPS> L=1, dif of log deris for semi local    =    0.1315919257    0.7788367839
<VPS> L=2, dif of log deris for all electrons =  102.8906809185  200.4271532628
<VPS> L=2, dif of log deris for semi local    =   19.8293471246    9.6973537287

<project.energies
 6
 0    4.34005506416900e-01   4.34005506416900e-01
 0    8.48077568641832e-01   8.48077568641832e-01
 1    6.65232830836020e-01   6.60553448400883e-01
 1    1.48505702630215e+00   1.47756604085139e+00
 2    1.59443602724285e+00   1.59624904347165e+00
 2    6.56106631762826e+00   6.62392278338005e+00
project.energies>

<Pseudo.Potentials
-7.00000000000000e+00 9.11881965554516e-04  -1.94103057641669e+01   1.03434013581527e+01 1.03434013581527e+01  1.14630152017471e+01 1.14630152017471e+01  1.40145981249370e-02 1.40711860371254e-02  1.54733108251588e-02 1.54201476638089e-02  1.75363571026246e-06 1.70385483325354e-06  -1.68918350116164e-06 -1.70307540052373e-06
-6.99489794897449e+00 9.16546322647843e-04  -1.94103057641669e+01   1.03434014919110e+01 1.03434014919110e+01  1.14630154749583e+01 1.14630154749583e+01  1.40862840822370e-02 1.41431614466148e-02  1.55524585438150e-02 1.54990234533113e-02  1.77162183443153e-06 1.72133038916330e-06  -1.70650826948416e-06 -1.72054266537307e-06
-6.98979589794897e+00 9.21234538341203e-04  -1.94103057641669e+01   1.03434016271295e+01 1.03434016271295e+01  1.14630157512768e+01 1.14630157512768e+01  1.41583367204824e-02 1.42155050176271e-02  1.56320111164125e-02 1.55783027059040e-02  1.78979243576764e-06 1.73898518570807e-06  -1.72401072492582e-06 -1.73818907920199e-06
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Pseudo.Potentials>


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