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

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

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

 <<< Atom >>>
 AtomSpecies                 19
 max.ocupied.N               4
 total.electron              19.0000
 valence.electron            9.0000
 <ocupied.electrons
 1  2.0000 
 2  2.0000  6.0000 
 3  2.0000  6.0000  0.0000 
 4  0.5000  0.5000  0.0000  0.0000 
 ocupied.electrons>

 <<< parameters for solving 1D-differential equations >>>
 grid.xmin                   -7.000
 grid.xmax                    3.500
 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                  4
 <pseudo.NandL
  0    3   0   2.0000
  1    3   1   2.0000
  2    4   0   3.7000
  3    4   1   3.7000
 pseudo.NandL>
 Blochl.projector.num        2
 local.type                  Polynomial
 local.part.vps              4
 local.cutoff                2.00000
 local.origin.ratio          3.00000
 log.deri.RadF.calc          ON
 log.deri.MinE               -3.00000
 log.deri.MaxE               2.00000
 log.deri.num                50
 <log.deri.R
  0   2.3000
  1   2.4000
 log.deri.R>
 ghost.check                 OFF

 <<< Core electron density for partial core correction >>>
 charge.pcc.calc             OFF
 pcc.ratio                   0.10000
 pcc.ratio.origin            8.00000

 <<< Pseudo atomic orbitals >>>
 maxL.pao                    2
 num.pao                     5
 radial.cutoff.pao           4.50000
 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=-351.5083889911291 (Hartree)  NormRD=  0.0024346206289
 SCF=   2  Eeigen=-351.1486723792740 (Hartree)  NormRD=  0.0010736625093
 SCF=   3  Eeigen=-351.1503545642733 (Hartree)  NormRD=  0.0010681950105
 SCF=   4  Eeigen=-351.4778749967512 (Hartree)  NormRD=  0.0002539570715
 SCF=   5  Eeigen=-351.6872807970744 (Hartree)  NormRD=  0.0000464818843
 SCF=   6  Eeigen=-351.7773925791688 (Hartree)  NormRD=  0.0000076177851
 SCF=   7  Eeigen=-351.8102834792377 (Hartree)  NormRD=  0.0000007567519
 SCF=   8  Eeigen=-351.8210691009264 (Hartree)  NormRD=  0.0000000540129
 SCF=   9  Eeigen=-351.8254288781407 (Hartree)  NormRD=  0.0000000113597
 SCF=  10  Eeigen=-351.8238176691659 (Hartree)  NormRD=  0.0000000020696
 SCF=  11  Eeigen=-351.8244775688320 (Hartree)  NormRD=  0.0000000004100
 SCF=  12  Eeigen=-351.8240524978722 (Hartree)  NormRD=  0.0000000001256
 SCF=  13  Eeigen=-351.8241373143009 (Hartree)  NormRD=  0.0000000000212

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

 n=  1  l=  0  -128.5384304503652
 n=  2  l=  0  -12.8831088086259
 n=  2  l=  1  -10.3236068473015
 n=  3  l=  0   -1.3100835781539
 n=  3  l=  1   -0.7244429338017
 n=  4  l=  0   -0.1021019076286
 n=  4  l=  1   -0.0430839991540

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

 Eeigen = -351.8241373143009
 Ekin   = 596.2511543419887
 EHart  = 257.1371440739899
 Exc    = -31.6471027120330
 Eec    = -1420.4938622913087
 Etot   = Ekin + EHart + Exc + Eec
 Etot   = -598.7526665873631


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

<VPS> L=0, dif of log deris for all electrons =    0.7236715418
<VPS> L=0, dif of log deris for semi local    =   74.3479280360
<VPS> L=1, dif of log deris for all electrons =    3.0956342970
<VPS> L=1, dif of log deris for semi local    =    2.2817685002

<project.energies
 4
 0   0.64070121477248
 0  1854.79850211276062
 1   1.34562434741942
 1  -680.50094512482019
project.energies>

<Pseudo.Potentials
-7.00000000000000  0.00091188196555  -13.50789549550566    5.82594220323309   0.53337198808075   0.00417310022082   0.00013072974001
-6.99500000000000  0.00091645279293  -13.50789549550566    5.82594220529625   0.53337198102408   0.00419401796615   0.00013138502439
-6.99000000000000  0.00092104653167  -13.50789549550566    5.82594220746080   0.53337197506370   0.00421504056214   0.00013204359400
-6.98500000000000  0.00092566329662  -13.50789549550566    5.82594220970885   0.53337196793795   0.00423616853432   0.00013270546410
-6.98000000000000  0.00093030320320  -13.50789549550566    5.82594221205020   0.53337196077753   0.00425740241090   0.00013337065183
-6.97500000000000  0.00093496636742  -13.50789549550566    5.82594221448520   0.53337195355140   0.00427874272274   0.00013403917383
-6.97000000000000  0.00093965290584  -13.50789549550566    5.82594221701444   0.53337194625895   0.00430019000334   0.00013471104678
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 0.81000000000000  2.24790798667647  -4.00372259589451   -0.00091963419230   0.00103223615691  -0.00119347881534   0.00043117597463
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 0.83000000000000  2.29331874026418  -3.92444357766698   -0.00082619882374   0.00100388559040  -0.00109035754629   0.00042759365189
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 0.86000000000000  2.36316069370580  -3.80845874115693   -0.00069902272049   0.00095826324432  -0.00094677827337   0.00042013336462
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 0.87000000000000  2.38691085352428  -3.77056394241339   -0.00065997242589   0.00094229236978  -0.00090184945349   0.00041709850745
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 0.88000000000000  2.41089970641721  -3.73304620593832   -0.00062254165089   0.00092597087295  -0.00085837185745   0.00041379577722
 0.88500000000000  2.42298439148555  -3.71442755997933   -0.00060442381712   0.00091768548395  -0.00083717449195   0.00041204565073
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 1.19500000000000  3.30355777050167  -2.72433558822610   -0.00006713762683   0.00041574107319  -0.00013070462994   0.00025005766791
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 1.20500000000000  3.33675907806742  -2.69722799540298   -0.00006233541025   0.00040588057768  -0.00012296095771   0.00024650678873
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 1.23000000000000  3.42122953628967  -2.63063319905417   -0.00005191181637   0.00038379225736  -0.00010588928592   0.00023884994717
 1.23500000000000  3.43837852070512  -2.61751286079110   -0.00005006946865   0.00037979501703  -0.00010282977351   0.00023752508470
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 1.24500000000000  3.47293479933683  -2.59146817358530   -0.00004660036477   0.00037219680742  -0.00009702986546   0.00023507557100
 1.25000000000000  3.49034295746184  -2.57854317224971   -0.00004496738200   0.00036858875504  -0.00009428095872   0.00023394857869
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Pseudo.Potentials>