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

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

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

 <<< Atom >>>
 AtomSpecies                 2
 max.ocupied.N               1
 total.electron              2.0000
 valence.electron            2.0000

 <ocupied.electrons
 1  2.0000 
 ocupied.electrons>

 <<< parameters for solving 1D-differential equations >>>
 grid.xmin                   -7.000
 grid.xmax                    2.500
 grid.num                    10000
 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               0.00000000000100

 <<< Pseudo potential >>>
 vps.type                    TM
 number.vps                  2
 <pseudo.NandL
  0    1   0   0.9000
  1    2   1   0.9000
 pseudo.NandL>
 Blochl.projector.num        3
 local.type                  Polynomial
 local.part.vps              2
 local.cutoff                0.90000
 local.origin.ratio          4.30000
 log.deri.RadF.calc          ON
 log.deri.MinE               -3.00000
 log.deri.MaxE               3.00000
 log.deri.num                50
 <log.deri.R
  0   1.5000  1.5000
  1   1.5000  1.5000
 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             OFF
 pcc.ratio                   0.05000
 pcc.ratio.origin            6.00000

 <<< Pseudo atomic orbitals >>>
 maxL.pao                    2
 num.pao                     5
 radial.cutoff.pao           8.00000
 height.of.wall              20000.00000
 rising.edge                 0.20000
 search.LowerE               -3.00000
 search.UpperE               30.00000
 num.of.partition            1200
 matching.point.ratio        0.67000

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

 SCF=   1  Eeigen= -1.0742349608327 (Hartree)  NormRD=  0.0000012104501
 SCF=   2  Eeigen= -1.2108541252616 (Hartree)  NormRD=  0.0003954142544
 SCF=   3  Eeigen= -1.2108300820875 (Hartree)  NormRD=  0.0003943034769
 SCF=   4  Eeigen= -1.2022883148729 (Hartree)  NormRD=  0.0000984193513
 SCF=   5  Eeigen= -1.1969610049348 (Hartree)  NormRD=  0.0000115424892
 SCF=   6  Eeigen= -1.1952374965896 (Hartree)  NormRD=  0.0000009278145
 SCF=   7  Eeigen= -1.1949103635992 (Hartree)  NormRD=  0.0000000716887
 SCF=   8  Eeigen= -1.1948986025665 (Hartree)  NormRD=  0.0000000066950
 SCF=   9  Eeigen= -1.1949114658240 (Hartree)  NormRD=  0.0000000004970
 SCF=  10  Eeigen= -1.1949178690394 (Hartree)  NormRD=  0.0000000000268
 SCF=  11  Eeigen= -1.1949186848863 (Hartree)  NormRD=  0.0000000000103
 SCF=  12  Eeigen= -1.1949186982872 (Hartree)  NormRD=  0.0000000000101
 SCF=  13  Eeigen= -1.1949186996510 (Hartree)  NormRD=  0.0000000000101
 SCF=  14  Eeigen= -1.1949187012981 (Hartree)  NormRD=  0.0000000000101
 SCF=  15  Eeigen= -1.1949187022773 (Hartree)  NormRD=  0.0000000000101
 SCF=  16  Eeigen= -1.1949187038344 (Hartree)  NormRD=  0.0000000000100
 SCF=  17  Eeigen= -1.1949187052811 (Hartree)  NormRD=  0.0000000000100
 SCF=  18  Eeigen= -1.1949187064495 (Hartree)  NormRD=  0.0000000000100
 SCF=  19  Eeigen= -1.1949187080899 (Hartree)  NormRD=  0.0000000000100
 SCF=  20  Eeigen= -1.1949187097335 (Hartree)  NormRD=  0.0000000000100
 SCF=  21  Eeigen= -1.1949187119463 (Hartree)  NormRD=  0.0000000000099
 SCF=  22  Eeigen= -1.1949187129151 (Hartree)  NormRD=  0.0000000000099
 SCF=  23  Eeigen= -1.1949187140700 (Hartree)  NormRD=  0.0000000000099
 SCF=  24  Eeigen= -1.1949187160897 (Hartree)  NormRD=  0.0000000000099
 SCF=  25  Eeigen= -1.1949187177181 (Hartree)  NormRD=  0.0000000000099
 SCF=  26  Eeigen= -1.1949187190653 (Hartree)  NormRD=  0.0000000000098
 SCF=  27  Eeigen= -1.1949187209818 (Hartree)  NormRD=  0.0000000000098
 SCF=  28  Eeigen= -1.1949187219409 (Hartree)  NormRD=  0.0000000000098
 SCF=  29  Eeigen= -1.1949187230952 (Hartree)  NormRD=  0.0000000000098
 SCF=  30  Eeigen= -1.1949187250998 (Hartree)  NormRD=  0.0000000000098
 SCF=  31  Eeigen= -1.1949187258642 (Hartree)  NormRD=  0.0000000000097
 SCF=  32  Eeigen= -1.1949187269151 (Hartree)  NormRD=  0.0000000000097
 SCF=  33  Eeigen= -1.1949187285338 (Hartree)  NormRD=  0.0000000000097
 SCF=  34  Eeigen= -1.1949187293943 (Hartree)  NormRD=  0.0000000000097
 SCF=  35  Eeigen= -1.1949187305358 (Hartree)  NormRD=  0.0000000000097
 SCF=  36  Eeigen= -1.1949187313934 (Hartree)  NormRD=  0.0000000000096
 SCF=  37  Eeigen= -1.1949187325359 (Hartree)  NormRD=  0.0000000000096
 SCF=  38  Eeigen= -1.1949187338630 (Hartree)  NormRD=  0.0000000000096
 SCF=  39  Eeigen= -1.1949187356683 (Hartree)  NormRD=  0.0000000000096
 SCF=  40  Eeigen= -1.1949187374717 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0        -0.5974593687358       -0.5974593687358


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

 Eeigen =       -1.1949187374717
 Ekin   =        2.8191046518735
 EHart  =        2.0137083556420
 Exc    =       -1.0878604345519
 Eec    =       -6.6876869662223
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =       -2.9427343932587


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    0.7807819087    0.7807819087
<VPS> L=0, dif of log deris for semi local    =    0.1576251444    0.1576251444
<VPS> L=1, dif of log deris for all electrons =    0.0005345122    0.0005512740
<VPS> L=1, dif of log deris for semi local    =    0.0000189817    0.0000189776

<project.energies
 6
 0    2.91356732236498e+00   2.91356732236498e+00
 0    1.89242563537514e+01   1.89242563537514e+01
 0    9.40144439374488e+01   9.40144439374488e+01
 1    2.67647068364060e+00   2.67836822177261e+00
 1    4.28125429139482e+00   4.28379253659333e+00
 1    6.02075640296839e+00   6.02406449672808e+00
project.energies>

<Pseudo.Potentials
-7.00000000000000e+00 9.11881965554516e-04  -9.55364463930519e+00   1.27840800004799e+00 1.27840800004799e+00  -8.41829463879991e-01 -8.41829463879991e-01  1.19536301742022e-01 1.19536301742022e-01  1.28448414675982e-02 1.28393755118033e-02  2.51924403107857e-02 2.51839286400159e-02  3.31889368980730e-02 3.31782164633163e-02
-6.99524812406203e+00 9.16225427147156e-04  -9.55364463930519e+00   1.27840792943857e+00 1.27840792943857e+00  -8.41829449899447e-01 -8.41829449899447e-01  1.19536332885556e-01 1.19536332885556e-01  1.29060236654027e-02 1.29005316742438e-02  2.53124360755413e-02 2.53038838620351e-02  3.33470208700965e-02 3.33362493717082e-02
-6.99049624812406e+00 9.20589577446579e-04  -9.55364463930519e+00   1.27840785925732e+00 1.27840785925732e+00  -8.41829435762431e-01 -8.41829435762431e-01  1.19536363560182e-01 1.19536363560182e-01  1.29674972844922e-02 1.29619791339581e-02  2.54330034022390e-02 2.54244104528840e-02  3.35058578289892e-02 3.34950350237453e-02
-6.98574437218609e+00 9.24974514996904e-04  -9.55364463930519e+00   1.27840778950149e+00 1.27840778950149e+00  -8.41829421467593e-01 -8.41829421467593e-01  1.19536393766182e-01 1.19536393766182e-01  1.30292637129469e-02 1.30237192784357e-02  2.55541450133241e-02 2.55455111340883e-02  3.36654513613934e-02 3.36545770049113e-02
-6.98099249624812e+00 9.29380338811630e-04  -9.55364463930519e+00   1.27840772016834e+00 1.27840772016834e+00  -8.41829407013568e-01 -8.41829407013568e-01  1.19536423503812e-01 1.19536423503812e-01  1.30913243454582e-02 1.30857535017746e-02  2.56758636442092e-02 2.56671886401364e-02  3.38258050710358e-02 3.38148789177687e-02
-6.97624062031016e+00 9.33807148375879e-04  -9.55364463930519e+00   1.27840765125513e+00 1.27840765125513e+00  -8.41829392398976e-01 -8.41829392398976e-01  1.19536452773310e-01 1.19536452773310e-01  1.31536805833607e-02 1.31480832047129e-02  2.57981620433361e-02 2.57894457185414e-02  3.39869225788077e-02 3.39759443820395e-02
-6.97148874437219e+00 9.38255043648637e-04  -9.55364463930519e+00   1.27840758275909e+00 1.27840758275909e+00  -8.41829377622427e-01 -8.41829377622427e-01  1.19536481574912e-01 1.19536481574912e-01  1.32163338346635e-02 1.32107097946607e-02  2.59210429722376e-02 2.59122851299030e-02  3.41488075228481e-02 3.41377770346872e-02
-6.96673686843422e+00 9.42724125065013e-04  -9.55364463930519e+00   1.27840751467749e+00 1.27840751467749e+00  -8.41829362682513e-01 -8.41829362682513e-01  1.19536509908818e-01 1.19536509908818e-01  1.32792855140820e-02 1.32736346857314e-02  2.60445092056000e-02 2.60357096479701e-02  3.43114635586250e-02 3.43003805299995e-02
-6.96198499249625e+00 9.47214493538508e-04  -9.55364463930519e+00   1.27840744700760e+00 1.27840744700760e+00  -8.41829347577814e-01 -8.41829347577814e-01  1.19536537775214e-01 1.19536537775214e-01  1.33425370430703e-02 1.33368592987739e-02  2.61685635313257e-02 2.61597220597032e-02  3.44748943590189e-02 3.44637585396701e-02
-6.95723311655828e+00 9.51726250463292e-04  -9.55364463930519e+00   1.27840737974666e+00 1.27840737974666e+00  -8.41829332306896e-01 -8.41829332306896e-01  1.19536565174287e-01 1.19536565174287e-01  1.34060898498524e-02 1.34003850614048e-02  2.62932087505962e-02 2.62843251653373e-02  3.46391036144041e-02 3.46279147528815e-02
-6.95248124062031e+00 9.56259497716494e-04  -9.55364463930519e+00   1.27840731289190e+00 1.27840731289190e+00  -8.41829316868311e-01 -8.41829316868311e-01  1.19536592106208e-01 1.19536592106208e-01  1.34699453694554e-02 1.34642134080404e-02  2.64184476779351e-02 2.64095217784451e-02  3.48040950327332e-02 3.47928528763887e-02
-6.94772936468234e+00 9.60814337660503e-04  -9.55364463930519e+00   1.27840724644059e+00 1.27840724644059e+00  -8.41829301260595e-01 -8.41829301260595e-01  1.19536618571121e-01 1.19536618571121e-01  1.35341050437412e-02 1.35283457799289e-02  2.65442831412720e-02 2.65353147260007e-02  3.49698723396209e-02 3.49585766346029e-02
-6.94297748874437e+00 9.65390873145277e-04  -9.55364463930519e+00   1.27840718038994e+00 1.27840718038994e+00  -8.41829285482272e-01 -8.41829285482272e-01  1.19536644569173e-01 1.19536644569173e-01  1.35985703214395e-02 1.35927836251836e-02  2.66707179820061e-02 2.66617068484433e-02  3.51364392784274e-02 3.51250897696751e-02
-6.93822561280640e+00 9.69989207510670e-04  -9.55364463930519e+00   1.27840711473719e+00 1.27840711473719e+00  -8.41829269531850e-01 -8.41829269531850e-01  1.19536670100491e-01 1.19536670100491e-01  1.36633426581800e-02 1.36575283988149e-02  2.67977550550703e-02 2.67887009997413e-02  3.53037996103433e-02 3.52923960415811e-02
-6.93347373686843e+00 9.74609444588761e-04  -9.55364463930518e+00   1.27840704947957e+00 1.27840704947957e+00  -8.41829253407824e-01 -8.41829253407824e-01  1.19536695165181e-01 1.19536695165181e-01  1.37284235165261e-02 1.37225815627636e-02  2.69253972289961e-02 2.69163000474568e-02  3.54719571144747e-02 3.54604992282065e-02
-6.92872186093047e+00 9.79251688706201e-04  -9.55364463930518e+00   1.27840698461431e+00 1.27840698461431e+00  -8.41829237108670e-01 -8.41829237108670e-01  1.19536719763338e-01 1.19536719763338e-01  1.37938143660071e-02 1.37879445859337e-02  2.70536473859779e-02 2.70445068728106e-02  3.56409155879287e-02 3.56294031254315e-02
-6.92396998499250e+00 9.83916044686568e-04  -9.55364463930518e+00   1.27840692013864e+00 1.27840692013864e+00  -8.41829220632853e-01 -8.41829220632853e-01  1.19536743895035e-01 1.19536743895035e-01  1.38595166831516e-02 1.38536189442256e-02  2.71825084219382e-02 2.71733243707467e-02  3.58106788458985e-02 3.57991115472172e-02
-6.91921810905453e+00 9.88602617852734e-04  -9.55364463930518e+00   1.27840685604975e+00 1.27840685604975e+00  -8.41829203978823e-01 -8.41829203978823e-01  1.19536767560350e-01 1.19536767560350e-01  1.39255319515211e-02 1.39196061205694e-02  2.73119832465930e-02 2.73027554499980e-02  3.59812507217497e-02 3.59696283256911e-02
-6.91446623311656e+00 9.93311514029242e-04  -9.55364463930517e+00   1.27840679234488e+00 1.27840679234488e+00  -8.41829187145011e-01 -8.41829187145011e-01  1.19536790759326e-01 1.19536790759326e-01  1.39918616617434e-02 1.39859076049585e-02  2.74420747835177e-02 2.74328030331520e-02  3.61526350671074e-02 3.61409573112341e-02
-6.90971435717859e+00 9.98042839544699e-04  -9.55364463930517e+00   1.27840672902124e+00 1.27840672902124e+00  -8.41829170129836e-01 -8.41829170129836e-01  1.19536813492000e-01 1.19536813492000e-01  1.40585073115459e-02 1.40525248944831e-02  2.75727859702128e-02 2.75634700567169e-02  3.63248357519427e-02 3.63131023725673e-02
-6.90496248124062e+00 1.00279670123417e-03  -9.55364463930517e+00   1.27840666607604e+00 1.27840666607604e+00  -8.41829152931700e-01 -8.41829152931700e-01  1.19536835758382e-01 1.19536835758382e-01  1.41254704057900e-02 1.41194594933640e-02  2.77041197581704e-02 2.76947594711874e-02  3.64978566646604e-02 3.64860673968393e-02
-6.90021060530265e+00 1.00757320644161e-03  -9.55364463930516e+00   1.27840660351268e+00 1.27840660351268e+00  -8.41829135548860e-01 -8.41829135548860e-01  1.19536857554162e-01 1.19536857554162e-01  1.41927524565125e-02 1.41867129129949e-02  2.78360791129821e-02 2.78266742411533e-02  3.66717017123023e-02 3.66598562898303e-02
-6.89545872936468e+00 1.01237246302224e-03  -9.55364463930516e+00   1.27840654488300e+00 1.27840654488300e+00  -8.41829117905636e-01 -8.41829117905636e-01  1.19536876408517e-01 1.19536876408517e-01  1.42603549875892e-02 1.42542866766054e-02  2.79686670380691e-02 2.79592173690341e-02  3.68463748869765e-02 3.68344730423967e-02
-6.89070685342671e+00 1.01719457934506e-03  -9.55364463930515e+00   1.27840648702057e+00 1.27840648702057e+00  -8.41829100066287e-01 -8.41829100066287e-01  1.19536894520439e-01 1.19536894520439e-01  1.43282795213997e-02 1.43221823059252e-02  2.81018865064051e-02 2.80923918267876e-02  3.70218800743391e-02 3.70099215389060e-02
-6.88595497748874e+00 1.02203966429522e-03  -9.55364463930514e+00   1.27840642954410e+00 1.27840642954410e+00  -8.41829082037038e-01 -8.41829082037038e-01  1.19536912152974e-01 1.19536912152974e-01  1.43965275911899e-02 1.43904013335473e-02  2.82357405236055e-02 2.82262006190120e-02  3.71982212303662e-02 3.71862057340527e-02
-6.88120310155078e+00 1.02690782727651e-03  -9.55364463930513e+00   1.27840637245085e+00 1.27840637245085e+00  -8.41829063816208e-01 -8.41829063816208e-01  1.19536929306000e-01 1.19536929306000e-01  1.44651007380032e-02 1.44589452998595e-02  2.83702321121301e-02 2.83606467671462e-02  3.73754023369670e-02 3.73633296084598e-02
-6.87645122561281e+00 1.03179917821385e-03  -9.55364463930512e+00   1.27840631573810e+00 1.27840631573810e+00  -8.41829045402101e-01 -8.41829045402101e-01  1.19536945979379e-01 1.19536945979379e-01  1.45340005102231e-02 1.45278157525861e-02  2.85053643088352e-02 2.84957333070203e-02  3.75534273950178e-02 3.75412971617113e-02
-6.87169934967484e+00 1.03671382755573e-03  -9.55364463930511e+00   1.27840625940310e+00 1.27840625940310e+00  -8.41829026793006e-01 -8.41829026793006e-01  1.19536962172972e-01 1.19536962172972e-01  1.46032284636077e-02 1.45970142468235e-02  2.86411401650417e-02 2.86314632889244e-02  3.77323004244513e-02 3.77201124124415e-02
-6.86694747373687e+00 1.04165188627675e-03  -9.55364463930510e+00   1.27840620344310e+00 1.27840620344310e+00  -8.41829007987191e-01 -8.41829007987191e-01  1.19536977886600e-01 1.19536977886600e-01  1.46727861613256e-02 1.46665423450748e-02  2.87775627466045e-02 2.87678397776773e-02  3.79120254643492e-02 3.78997793984271e-02
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Pseudo.Potentials>