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

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

 <<< Calculation type >>>
 eq.type                     sch
 calc.type                   VPS
 xc.type                     LDA

 <<< Atom >>>
 AtomSpecies                 14
 max.ocupied.N               3
 total.electron              14.0000
 valence.electron            4.0000
 <ocupied.electrons
 1  2.0000 
 2  2.0000  6.0000 
 3  2.0000  2.0000  0.0000 
 ocupied.electrons>

 <<< parameters for solving 1D-differential equations >>>
 grid.xmin                   -7.000
 grid.xmax                    3.000
 grid.num                    8000
 grid.num.output             2000

 <<< SCF >>>
 scf.maxIter                 30
 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                  2
 <pseudo.NandL
  0    3   0   1.9000
  1    3   1   2.0000
 pseudo.NandL>
 Blochl.projector.num        2
 local.type                  Polynomial
 local.part.vps              2
 local.cutoff                1.90000
 local.origin.ratio          2.00000
 log.deri.RadF.calc          ON
 log.deri.MinE               -4.00000
 log.deri.MaxE               2.00000
 log.deri.num                60
 <log.deri.R
  0   2.4000
  1   2.5000
 log.deri.R>
 ghost.check                 OFF

 <<< Core electron density for partial core correction >>>
 charge.pcc.calc             ON
 pcc.ratio                   0.20000
 pcc.ratio.origin            4.00000

 <<< 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        0.75000

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

 SCF=   1  Eeigen=-165.3205027240216 (Hartree)  NormRD=  0.0094977587524
 SCF=   2  Eeigen=-165.2477392117376 (Hartree)  NormRD=  0.0054271500185
 SCF=   3  Eeigen=-165.2388490876046 (Hartree)  NormRD=  0.0053824234573
 SCF=   4  Eeigen=-164.1654263660956 (Hartree)  NormRD=  0.0015178500460
 SCF=   5  Eeigen=-163.3450112742515 (Hartree)  NormRD=  0.0004100037384
 SCF=   6  Eeigen=-162.9395479597457 (Hartree)  NormRD=  0.0001161792014
 SCF=   7  Eeigen=-162.8640531042847 (Hartree)  NormRD=  0.0000114515418
 SCF=   8  Eeigen=-162.8589640855428 (Hartree)  NormRD=  0.0000002226646
 SCF=   9  Eeigen=-162.8514307985189 (Hartree)  NormRD=  0.0000000323965
 SCF=  10  Eeigen=-162.8529789274071 (Hartree)  NormRD=  0.0000000041820
 SCF=  11  Eeigen=-162.8514782292040 (Hartree)  NormRD=  0.0000000010657
 SCF=  12  Eeigen=-162.8517186368926 (Hartree)  NormRD=  0.0000000001101
 SCF=  13  Eeigen=-162.8516043129272 (Hartree)  NormRD=  0.0000000000103

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

 n=  1  l=  0  -65.2359848121575
 n=  2  l=  0   -5.0817693628664
 n=  2  l=  1   -3.5181797121163
 n=  3  l=  0   -0.3990248673496
 n=  3  l=  1   -0.1544839777411

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

 Eeigen = -162.8516043129272
 Ekin   = 287.1868084996593
 EHart  = 131.8858448230694
 Exc    = -19.5611445936649
 Eec    = -687.9634403551987
 Etot   = Ekin + EHart + Exc + Eec
 Etot   = -288.4519316261349


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

<VPS> L=0, dif of log deris for all electrons =    4.3421708242
<VPS> L=0, dif of log deris for semi local    =    0.0069014697
<VPS> L=1, dif of log deris for all electrons =    7.7397330079
<VPS> L=1, dif of log deris for semi local    =    0.0051936715

<project.energies
 4
 0   4.38625961684963
 0  18.23344002663935
 1  13.05204634153812
 1  39.30653360147490
project.energies>

<Pseudo.Potentials
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-6.99050000000000  0.00092058612352  -4.21306976230889    1.09490898932577   0.90443954203222   0.00057436659767   0.00062185323968
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Pseudo.Potentials>


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