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

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

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

 <<< Atom >>>
 AtomSpecies                 4
 max.ocupied.N               2
 total.electron              4.0000
 valence.electron            2.0000
 <ocupied.electrons
 1  2.0000 
 2  1.0000  1.0000 
 ocupied.electrons>

 <<< parameters for solving 1D-differential equations >>>
 grid.xmin                   -7.000
 grid.xmax                    2.800
 grid.num                    4000
 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    2   0   1.4000
  1    2   1   1.2000
 pseudo.NandL>
 Blochl.projector.num        3
 local.type                  Polynomial
 local.part.vps              2
 local.cutoff                1.20000
 local.origin.ratio          1.50000
 log.deri.RadF.calc          ON
 log.deri.MinE               -3.00000
 log.deri.MaxE               2.00000
 log.deri.num                50
 <log.deri.R
  0   1.4000
  1   1.2000
 log.deri.R>
 ghost.check                 OFF

 <<< Core electron density for partial core correction >>>
 charge.pcc.calc             OFF
 pcc.ratio                   0.12000
 pcc.ratio.origin            10.00000

 <<< 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= -7.9886213486897 (Hartree)  NormRD=  0.0004516493601
 SCF=   2  Eeigen= -8.0870428308616 (Hartree)  NormRD=  0.0007050590622
 SCF=   3  Eeigen= -8.0871272709244 (Hartree)  NormRD=  0.0007033854301
 SCF=   4  Eeigen= -8.1226065551147 (Hartree)  NormRD=  0.0001771288097
 SCF=   5  Eeigen= -8.1414327281142 (Hartree)  NormRD=  0.0000229561106
 SCF=   6  Eeigen= -8.1458653460777 (Hartree)  NormRD=  0.0000021424664
 SCF=   7  Eeigen= -8.1465490209263 (Hartree)  NormRD=  0.0000001489680
 SCF=   8  Eeigen= -8.1467105763147 (Hartree)  NormRD=  0.0000000073368
 SCF=   9  Eeigen= -8.1467751686557 (Hartree)  NormRD=  0.0000000002701
 SCF=  10  Eeigen= -8.1467610502833 (Hartree)  NormRD=  0.0000000000139

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

 n=  1  l=  0   -3.9120208050917
 n=  2  l=  0   -0.2266199270613
 n=  2  l=  1   -0.0960995130387

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

 Eeigen =  -8.1467610502833
 Ekin   =  14.1645013688010
 EHart  =   6.9746275372076
 Exc    =  -2.4767667557163
 Eec    = -33.0032132960335
 Etot   = Ekin + EHart + Exc + Eec
 Etot   = -14.3408511457412


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

<VPS> L=0, dif of log deris for all electrons =    0.3588219381
<VPS> L=0, dif of log deris for semi local    =    0.0047992244
<VPS> L=1, dif of log deris for all electrons =    0.0017295758
<VPS> L=1, dif of log deris for semi local    =    0.0009224956

<project.energies
 6
 0   9.08778952606336
 0  64.47989610975002
 0  199.13011426316322
 1  -21.93309889780777
 1  -65.17358211793687
 1  -89.95708585854892
project.energies>

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Pseudo.Potentials>