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

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

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

 <<< Atom >>>
 AtomSpecies                 32
 max.ocupied.N               4
 total.electron              32.0000
 valence.electron            4.0000
 <ocupied.electrons
 1  2.0000 
 2  2.0000  6.0000 
 3  2.0000  6.0000  10.0000 
 4  2.0000  2.0000  0.0000  0.0000 
 ocupied.electrons>

 <<< parameters for solving 1D-differential equations >>>
 grid.xmin                   -7.000
 grid.xmax                    3.000
 grid.num                    6000
 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   2.0000
 pseudo.NandL>
 Blochl.projector.num        2
 local.type                  Polynomial
 local.part.vps              2
 local.cutoff                2.00000
 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   2.5000
  1   2.5000
 log.deri.R>
 ghost.check                 OFF

 <<< Core electron density for partial core correction >>>
 charge.pcc.calc             ON
 pcc.ratio                   0.30000
 pcc.ratio.origin            3.00000

 <<< Pseudo atomic orbitals >>>
 maxL.pao                    2
 num.pao                     5
 radial.cutoff.pao           5.50000
 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=-1241.1155761777925 (Hartree)  NormRD=  6.9223304117364
 SCF=   2  Eeigen=-1203.3697412981517 (Hartree)  NormRD=  0.0006629769323
 SCF=   3  Eeigen=-1203.3696724429371 (Hartree)  NormRD=  0.0006583648789
 SCF=   4  Eeigen=-1203.3851139444921 (Hartree)  NormRD=  0.0004393585446
 SCF=   5  Eeigen=-1203.4005185302701 (Hartree)  NormRD=  0.0001181243474
 SCF=   6  Eeigen=-1203.3571093017133 (Hartree)  NormRD=  0.0000193652123
 SCF=   7  Eeigen=-1203.3605351787266 (Hartree)  NormRD=  0.0000017310752
 SCF=   8  Eeigen=-1203.3509071308197 (Hartree)  NormRD=  0.0000001832925
 SCF=   9  Eeigen=-1203.3600688204313 (Hartree)  NormRD=  0.0000001247154
 SCF=  10  Eeigen=-1203.3504271777056 (Hartree)  NormRD=  0.0000001389305
 SCF=  11  Eeigen=-1203.3554436512788 (Hartree)  NormRD=  0.0000000000490

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

 n=  1  l=  0  -396.5305322857637
 n=  2  l=  0  -49.1085044254446
 n=  2  l=  1  -43.7780115040865
 n=  3  l=  0   -5.9612738164150
 n=  3  l=  1   -4.2184394607039
 n=  3  l=  2   -1.1019741350308
 n=  4  l=  0   -0.4263040133021
 n=  4  l=  1   -0.1518837151888

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

 Eeigen = -1203.3554436512788
 Ekin   = 2066.0923967161866
 EHart  = 897.5608685416852
 Exc    = -75.8244384460207
 Eec    = -4964.1383776251760
 Etot   = Ekin + EHart + Exc + Eec
 Etot   = -2076.3095508133251


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

<VPS> L=0, dif of log deris for all electrons =    0.5760507850
<VPS> L=0, dif of log deris for semi local    =    6.5977521214
<VPS> L=1, dif of log deris for all electrons =   11.4546260831
<VPS> L=1, dif of log deris for semi local    =    0.5941958804

<project.energies
 4
 0   4.89887108605402
 0  44.08675663161692
 1  14.00404674254982
 1  47.88325566171434
project.energies>

<Pseudo.Potentials
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-6.99525000000000  0.00091622370837  -3.99925545820786    1.00136447127690   0.66780018103041   0.00060503285228   0.00069150386808
-6.99050000000000  0.00092058612352  -3.99925545820786    1.00136447670914   0.66780018486471   0.00060791359498   0.00069479632547
-6.98575000000000  0.00092496930943  -3.99925545820786    1.00136448219380   0.66780018873695   0.00061080805377   0.00069810445923
-6.98100000000000  0.00092937336500  -3.99925545820786    1.00136448773136   0.66780019264748   0.00061371629395   0.00070142834403
-6.97625000000000  0.00093379838960  -3.99925545820786    1.00136449332234   0.66780019659666   0.00061663838113   0.00070476805484
-6.97150000000000  0.00093824448306  -3.99925545820786    1.00136449896724   0.66780020058485   0.00061957438125   0.00070812366703
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-6.51075000000000  0.00148736378180  -3.99925545820767    1.00136540548429   0.66780084636677   0.00098218811288   0.00112256206856
-6.50600000000000  0.00149444556568  -3.99925545820766    1.00136541987928   0.66780085666004   0.00098686460575   0.00112790692542
-6.50125000000000  0.00150156106806  -3.99925545820765    1.00136543441202   0.66780086705239   0.00099156336481   0.00113327723077
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 2.49525000000000 12.12476433080483  -0.32990331929022    0.00000000000053  -0.00000000000056   0.00000000001699  -0.00000000001752
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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