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

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

 <<< Calculation type >>>
 eq.type                     dirac2
 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  2.0000  0.0000 
 ocupied.electrons>

 <<< parameters for solving 1D-differential equations >>>
 grid.xmin                   -7.000
 grid.xmax                    3.000
 grid.num                    9000
 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    2   0   1.5000
  1    2   1   1.3000
 pseudo.NandL>
 Blochl.projector.num        2
 local.type                  Polynomial
 local.part.vps              2
 local.cutoff                1.20000
 local.origin.ratio          1.30000
 log.deri.RadF.calc          ON
 log.deri.MinE               -2.00000
 log.deri.MaxE               2.00000
 log.deri.num                50
 <log.deri.R
  0   2.2000  2.2000
  1   2.2000  2.2000
 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             ON
 pcc.ratio                   0.10000
 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      
***************************************************


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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0        -3.8573982242485       -3.8573982242485
 n=  2  l=  0        -0.2066819189189       -0.2066819189189


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

 Eeigen =       -8.1281602863347
 Ekin   =       14.3210178797229
 EHart  =        7.1210996491146
 Exc    =       -2.5164396549491
 Eec    =      -33.3819343268104
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =      -14.4562564529221


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =  530.7657039846  530.7657039846
<VPS> L=0, dif of log deris for semi local    =   34.4870740356   34.4870740356
<VPS> L=1, dif of log deris for all electrons =    0.3743844682    0.2019428146
<VPS> L=1, dif of log deris for semi local    =    0.2887802650    0.2761706091

<project.energies
 4
 0    9.29544174240704e+00   9.29544174240704e+00
 0    4.14774279157086e+01   4.14774279157086e+01
 1   -2.29742957067397e+00  -2.29489237820028e+00
 1   -9.32477765053277e+00  -9.31451290422525e+00
project.energies>

<Pseudo.Potentials
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-6.99499799899950e+00 9.16454626752502e-04  -2.16756050518435e+00   6.68924064161474e-01 6.68924064161474e-01  3.87690045663687e-01 3.87690045663687e-01  -9.87396239659264e-03 -9.88483318160937e-03  9.40438481494845e-03 9.41375952400420e-03
-6.98999599799900e+00 9.21050217705896e-04  -2.16756050518435e+00   6.68924066526327e-01 6.68924066526327e-01  3.87690047135743e-01 3.87690047135743e-01  -9.92347560554005e-03 -9.93440090231150e-03  9.45154331508248e-03 9.46096503378762e-03
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2.83893596798399e+00 1.70975635001282e+01  -1.16975731650391e-01   1.25302286679814e-11 1.25302286679814e-11  -1.29529083353429e-11 -1.29529083353429e-11  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.84393796898449e+00 1.71832997775746e+01  -1.16392079866399e-01   1.17471158948673e-11 1.17471158948673e-11  -1.21433790421616e-11 -1.21433790421616e-11  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.84893996998499e+00 1.72694659823185e+01  -1.15811340194856e-01   1.10098065427535e-11 1.10098065427535e-11  -1.13811982392516e-11 -1.13811982392516e-11  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.85394197098549e+00 1.73560642702442e+01  -1.15233498156147e-01   1.03158268930074e-11 1.03158268930074e-11  -1.06638087632659e-11 -1.06638087632659e-11  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.85894397198599e+00 1.74430968080464e+01  -1.14658539241412e-01   9.66282071436528e-12 9.66282071436528e-12  -9.98877490135185e-12 -9.98877490135185e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.86394597298649e+00 1.75305657732851e+01  -1.14086449117025e-01   9.04855113747400e-12 9.04855113747400e-12  -9.35378432892793e-12 -9.35378432892793e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.86894797398699e+00 1.76184733544395e+01  -1.13517213416714e-01   8.47088889609699e-12 8.47088889609699e-12  -8.75663595423712e-12 -8.75663595423712e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.87394997498749e+00 1.77068217509631e+01  -1.12950817951344e-01   7.92781408309584e-12 7.92781408309584e-12  -8.19524173356405e-12 -8.19524173356405e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.87895197598799e+00 1.77956131733388e+01  -1.12387248495856e-01   7.41740517963161e-12 7.41740517963161e-12  -7.66761533036478e-12 -7.66761533036478e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.88395397698849e+00 1.78848498431337e+01  -1.11826491004125e-01   6.93784069110762e-12 6.93784069110762e-12  -7.17187380639569e-12 -7.17187380639569e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.88895597798899e+00 1.79745339930551e+01  -1.11268531390942e-01   6.48738894005088e-12 6.48738894005088e-12  -6.70622707028404e-12 -6.70622707028404e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.89395797898949e+00 1.80646678670066e+01  -1.10713355751725e-01   6.06440958386215e-12 6.06440958386215e-12  -6.26897944647711e-12 -6.26897944647711e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.89895997998999e+00 1.81552537201436e+01  -1.10160950139767e-01   5.66734414437041e-12 5.66734414437041e-12  -5.85851988533532e-12 -5.85851988533532e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.90396198099049e+00 1.82462938189300e+01  -1.09611300790578e-01   5.29471740691037e-12 5.29471740691037e-12  -5.47332340940571e-12 -5.47332340940571e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.90896398199100e+00 1.83377904411953e+01  -1.09064393894613e-01   4.94512865460070e-12 4.94512865460070e-12  -5.11194205201076e-12 -5.11194205201076e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.91396598299150e+00 1.84297458761910e+01  -1.08520215826041e-01   4.61725295604756e-12 4.61725295604756e-12  -4.77300618839073e-12 -4.77300618839073e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.91896798399200e+00 1.85221624246480e+01  -1.07978752911154e-01   4.30983306985666e-12 4.30983306985666e-12  -4.45521616713495e-12 -4.45521616713495e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.92396998499250e+00 1.86150423988347e+01  -1.07439991661358e-01   4.02168062536547e-12 4.02168062536547e-12  -4.15734353074426e-12 -4.15734353074426e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.92897198599300e+00 1.87083881226140e+01  -1.06903918537473e-01   3.75166866457123e-12 3.75166866457123e-12  -3.87822330597976e-12 -3.87822330597976e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.93397398699350e+00 1.88022019315022e+01  -1.06370520186734e-01   3.49873271863335e-12 3.49873271863335e-12  -3.61675511667942e-12 -3.61675511667942e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.93897598799400e+00 1.88964861727270e+01  -1.05839783203189e-01   3.26186395261638e-12 3.26186395261638e-12  -3.37189609725617e-12 -3.37189609725617e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.94397798899450e+00 1.89912432052863e+01  -1.05311694368511e-01   3.04011014458392e-12 3.04011014458392e-12  -3.14266190482004e-12 -3.14266190482004e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.94897998999500e+00 1.90864754000074e+01  -1.04786240408689e-01   2.83256939696542e-12 2.83256939696542e-12  -2.92812021841355e-12 -2.92812021841355e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.95398199099550e+00 1.91821851396060e+01  -1.04263408238458e-01   2.63839102351591e-12 2.63839102351591e-12  -2.72739165589186e-12 -2.72739165589186e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.95898399199600e+00 1.92783748187462e+01  -1.03743184714471e-01   2.45676979416962e-12 2.45676979416962e-12  -2.53964382464061e-12 -2.53964382464061e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.96398599299650e+00 1.93750468441002e+01  -1.03225556883165e-01   2.28694673438188e-12 2.28694673438188e-12  -2.36409214788257e-12 -2.36409214788257e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.96898799399700e+00 1.94722036344083e+01  -1.02710511730593e-01   2.12820386863379e-12 2.12820386863379e-12  -2.19999443086729e-12 -2.19999443086729e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.97398999499750e+00 1.95698476205400e+01  -1.02198036433545e-01   1.97986493892680e-12 1.97986493892680e-12  -2.04665160360312e-12 -2.04665160360312e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.97899199599800e+00 1.96679812455542e+01  -1.01688118106222e-01   1.84129059910016e-12 1.84129059910016e-12  -1.90340275306661e-12 -1.90340275306661e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.98399399699850e+00 1.97666069647607e+01  -1.01180744054434e-01   1.71187944924034e-12 1.71187944924034e-12  -1.76962619250611e-12 -1.76962619250611e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.98899599799900e+00 1.98657272457815e+01  -1.00675901519294e-01   1.59109596061402e-12 1.59109596061402e-12  -1.64476832836678e-12 -1.64476832836678e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.99399799899950e+00 1.99653445686127e+01  -1.00173577934307e-01   1.47779859529228e-12 1.47779859529228e-12  -1.52764911540295e-12 -1.52764911540295e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.99900000000000e+00 2.00654614256862e+01  -9.96737606625759e-02   1.37930813879326e-12 1.37930813879326e-12  -1.42583629103649e-12 -1.42583629103649e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
<density.PCC
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-6.99499799899950e+00 9.16454626752502e-04  2.31314844158512e-02
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-6.79991995997999e+00 1.11386429799767e-03  2.31314844158513e-02
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2.99399799899950e+00 1.99653445686127e+01  9.19396865329325e-19
2.99900000000000e+00 2.00654614256862e+01  8.07922332902676e-19
density.PCC>