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

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

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

 <<< Atom >>>
 AtomSpecies                 31
 max.ocupied.N               4
 total.electron              31.0000
 valence.electron            3.0000
 <ocupied.electrons
 1  2.0000 
 2  2.0000  6.0000 
 3  2.0000  6.0000  10.0000 
 4  2.0000  1.0000  0.0000  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                 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                  2
 <pseudo.NandL
  0    4   0   2.0000
  1    4   1   1.9000
 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               -3.00000
 log.deri.MaxE               2.00000
 log.deri.num                50
 <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                   0.40000
 pcc.ratio.origin            3.00000

 <<< Pseudo atomic orbitals >>>
 maxL.pao                    3
 num.pao                     5
 radial.cutoff.pao           6.50000
 height.of.wall              20000.00000
 rising.edge                 0.20000
 search.LowerE               -3.00000
 search.UpperE               20.00000
 num.of.partition            300
 matching.point.ratio        0.67000

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

 SCF=   1  Eeigen=-1138.8128886200118 (Hartree)  NormRD=  3.3772288954825
 SCF=   2  Eeigen=-1111.6658796159427 (Hartree)  NormRD=  0.0034788335361
 SCF=   3  Eeigen=-1111.6665837247938 (Hartree)  NormRD=  0.0034296346260
 SCF=   4  Eeigen=-1111.7496285453688 (Hartree)  NormRD=  0.0025474731879
 SCF=   5  Eeigen=-1111.9988493728483 (Hartree)  NormRD=  0.0007614296164
 SCF=   6  Eeigen=-1112.0452004091655 (Hartree)  NormRD=  0.0002355198154
 SCF=   7  Eeigen=-1112.0100206439618 (Hartree)  NormRD=  0.0000408136687
 SCF=   8  Eeigen=-1112.0217163637005 (Hartree)  NormRD=  0.0000039542201
 SCF=   9  Eeigen=-1112.0054484763455 (Hartree)  NormRD=  0.0000007162153
 SCF=  10  Eeigen=-1112.0270357367901 (Hartree)  NormRD=  0.0000009697750
 SCF=  11  Eeigen=-1112.0148487450315 (Hartree)  NormRD=  0.0000000031939
 SCF=  12  Eeigen=-1112.0150647471826 (Hartree)  NormRD=  0.0000000015098
 SCF=  13  Eeigen=-1112.0147534996249 (Hartree)  NormRD=  0.0000000002713
 SCF=  14  Eeigen=-1112.0143020635176 (Hartree)  NormRD=  0.0000000002937
 SCF=  15  Eeigen=-1112.0144468300186 (Hartree)  NormRD=  0.0000000000422

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

 n=  1  l=  0  -370.3065540459147
 n=  2  l=  0  -45.2365894198487
 n=  2  l=  1  -40.1353256010240
 n=  3  l=  0   -5.2418008850158
 n=  3  l=  1   -3.6013650879270
 n=  3  l=  2   -0.7264435060341
 n=  4  l=  0   -0.3284632338609
 n=  4  l=  1   -0.1030524666915

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

 Eeigen = -1112.0144468300186
 Ekin   = 1915.0886185367710
 EHart  = 834.8200248096857
 Exc    = -71.9673317081502
 Eec    = -4601.4301396441006
 Etot   = Ekin + EHart + Exc + Eec
 Etot   = -1923.4888280057939


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

<VPS> L=0, dif of log deris for all electrons =    8.4023972116
<VPS> L=0, dif of log deris for semi local    =   41.5780661545
<VPS> L=1, dif of log deris for all electrons =   57.7692172469
<VPS> L=1, dif of log deris for semi local    =    7.0961192228

<project.energies
 4
 0   7.00418188904362
 0  69.93709936990740
 1  22.48490771512790
 1  119.00312436077240
project.energies>

<Pseudo.Potentials
-7.00000000000000  0.00091188196555  -3.15980232173166    0.77776682592220   0.53559935924120   0.00036911964505   0.00033897105491
-6.99525000000000  0.00091622370837  -3.15980232173166    0.77776683058200   0.53559936255100   0.00037087713410   0.00034058499762
-6.99050000000000  0.00092058612352  -3.15980232173166    0.77776683528654   0.53559936589301   0.00037264299108   0.00034220662479
-6.98575000000000  0.00092496930943  -3.15980232173166    0.77776684003624   0.53559936926753   0.00037441725584   0.00034383597302
-6.98100000000000  0.00092937336500  -3.15980232173166    0.77776684483153   0.53559937267488   0.00037619996841   0.00034547307907
-6.97625000000000  0.00093379838960  -3.15980232173166    0.77776684967285   0.53559937611536   0.00037799116900   0.00034711797987
-6.97150000000000  0.00093824448306  -3.15980232173166    0.77776685456063   0.53559937958928   0.00037979089803   0.00034877071254
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Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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 2.30050000000000  9.97917079302276   0.00000000000197
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 2.33850000000000 10.36567638094162   0.00000000000072
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 2.34800000000000 10.46461954244380   0.00000000000056
 2.35275000000000 10.51444472640061   0.00000000000049
 2.35750000000000 10.56450714296261   0.00000000000043
 2.36225000000000 10.61480792166519   0.00000000000038
 2.36700000000000 10.66534819742181   0.00000000000033
 2.37175000000000 10.71612911054958   0.00000000000029
 2.37650000000000 10.76715180679501   0.00000000000026
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 2.38600000000000 10.86992715892706   0.00000000000020
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 2.39550000000000 10.97368352936325   0.00000000000015
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 2.40500000000000 11.07843028218642   0.00000000000011
 2.40975000000000 11.13117800268633   0.00000000000010
 2.41450000000000 11.18417687086213   0.00000000000009
 2.41925000000000 11.23742808250304   0.00000000000008
 2.42400000000000 11.29093283909178   0.00000000000007
 2.42875000000000 11.34469234783168   0.00000000000006
 2.43350000000000 11.39870782167395   0.00000000000005
 2.43825000000000 11.45298047934500   0.00000000000004
 2.44300000000000 11.50751154537398   0.00000000000004
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 2.45250000000000 11.61735382980180   0.00000000000003
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 2.47150000000000 11.84019382882916   0.00000000000002
 2.47625000000000 11.89656853344341   0.00000000000001
 2.48100000000000 11.95321165488987   0.00000000000001
 2.48575000000000 12.01012447118138   0.00000000000001
 2.49050000000000 12.06730826641576   0.00000000000001
 2.49525000000000 12.12476433080483   0.00000000000001
density.PCC>