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

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

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

 <<< Atom >>>
 AtomSpecies                 5
 max.ocupied.N               2
 total.electron              5.0000
 valence.electron            3.0000

 <ocupied.electrons
 1  2.0000 
 2  2.0000  1.0000 
 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                  3
 <pseudo.NandL
  0    2   0   1.3000
  1    2   1   1.3000
  2    3   2   1.1000
 pseudo.NandL>
 Blochl.projector.num        2
 local.type                  Polynomial
 local.part.vps              3
 local.cutoff                1.40000
 local.origin.ratio          4.00000
 log.deri.RadF.calc          ON
 log.deri.MinE               -2.00000
 log.deri.MaxE               2.00000
 log.deri.num                50
 <log.deri.R
  0   2.0000  2.0000
  1   2.0000  2.0000
  2   2.0000  2.0000
 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                   0.15000
 pcc.ratio.origin            6.00000

 <<< Pseudo atomic orbitals >>>
 maxL.pao                    2
 num.pao                     5
 radial.cutoff.pao           6.50000
 height.of.wall              20000.00000
 rising.edge                 0.20000
 search.LowerE               -3.00000
 search.UpperE               20.00000
 num.of.partition            300
 matching.point.ratio        0.75000

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


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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0        -6.4950007256043       -6.4950007256043
 n=  2  l=  0        -0.3533953365097       -0.3533953365097
 n=  2  l=  1        -0.1497783662883       -0.1499044362075


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

 Eeigen =      -13.8466335254758
 Ekin   =       23.6667561513971
 EHart  =       11.4620979817468
 Exc    =       -3.6028194377527
 Eec    =      -55.9931595105866
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =      -24.4671248151954


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =   13.4904176013   13.4904176013
<VPS> L=0, dif of log deris for semi local    =    0.9574043992    0.9574043992
<VPS> L=1, dif of log deris for all electrons = 8017.1051936617 3161.8667022528
<VPS> L=1, dif of log deris for semi local    = 6802.7234563059 3228.2120445278
<VPS> L=2, dif of log deris for all electrons =    0.0008377854    0.0008484730
<VPS> L=2, dif of log deris for semi local    =    0.0008251963    0.0008256108

<project.energies
 6
 0    2.72605502935318e+00   2.72605502935318e+00
 0    8.55123723984694e+00   8.55123723984694e+00
 1    8.62904685076518e+00   8.62698049224788e+00
 1    7.85123001441958e+01   7.84402816864815e+01
 2    1.92167730263575e+00   1.92251452927876e+00
 2    3.05708546368868e+00   3.05791690795196e+00
project.energies>

<Pseudo.Potentials
-7.00000000000000e+00 9.11881965554516e-04  -8.57229886216288e+00   3.46961264689189e+00 3.46961264689189e+00  3.16825645930303e+00 3.16825645930303e+00  1.34643758049335e-04 1.28152914894610e-04  -1.29620775694015e-04 -1.24166170312626e-04  1.60041352606154e-06 1.60038692047119e-06  -5.89177184292320e-07 -5.88118301557545e-07
-6.99499799899950e+00 9.16454626752502e-04  -8.57229886216288e+00   3.46961267938765e+00 3.46961267938765e+00  3.16825650852725e+00 3.16825650852725e+00  1.35318972527964e-04 1.28795580951571e-04  -1.30270795700927e-04 -1.24788838624421e-04  1.61650447077395e-06 1.61647759769226e-06  -5.95100833255025e-07 -5.94031304185711e-07
-6.98999599799900e+00 9.21050217705896e-04  -8.57229886216288e+00   3.46961271224526e+00 3.46961271224526e+00  3.16825655834714e+00 3.16825655834714e+00  1.35997573624912e-04 1.29441470413706e-04  -1.30924075865016e-04 -1.25414629948377e-04  1.63275719849424e-06 1.63273005523197e-06  -6.01084038372706e-07 -6.00003755925834e-07
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-6.84993996998499e+00 1.05951929395772e-03  -8.57229886216286e+00   3.46961379568602e+00 3.46961379568602e+00  3.16825822316182e+00 3.16825822316182e+00  1.56444773847620e-04 1.48903042145165e-04  -1.50608272918536e-04 -1.44270570298671e-04  2.16059425522744e-06 2.16055833745891e-06  -7.95398493362809e-07 -7.93968974366663e-07
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-6.83993596798399e+00 1.07017192271143e-03  -8.57229886216285e+00   3.46961388651974e+00 3.46961388651974e+00  3.16825836434345e+00 3.16825836434345e+00  1.58017838686140e-04 1.50400281223774e-04  -1.52122633496205e-04 -1.45721212347266e-04  2.20425901341336e-06 2.20422236979223e-06  -8.11472854505777e-07 -8.10014445204276e-07
-6.83493396698349e+00 1.07553833394776e-03  -8.57229886216284e+00   3.46961393268310e+00 3.46961393268310e+00  3.16825843617386e+00 3.16825843617386e+00  1.58810294010165e-04 1.51154538261827e-04  -1.52885515418583e-04 -1.46451995193559e-04  2.22642120626461e-06 2.22638419423513e-06  -8.19631444163847e-07 -8.18158371487050e-07
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2.96398599299650e+00 1.93750468441002e+01  -1.54838335324748e-01   1.63118074717286e-13 1.63118074717286e-13  -1.69799109503428e-13 -1.69799109503428e-13  1.72498713876600e-11 1.71787490832270e-11  -1.87781588401550e-11 -1.87028967684198e-11  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.96898799399700e+00 1.94722036344083e+01  -1.54065767595890e-01   1.48982228050247e-13 1.48982228050247e-13  -1.55084283594609e-13 -1.55084283594609e-13  1.61993937119745e-11 1.61322482603333e-11  -1.76346124224099e-11 -1.75635478670003e-11  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.97398999499750e+00 1.95698476205400e+01  -1.53297054650317e-01   1.36016697832028e-13 1.36016697832028e-13  -1.41587708162312e-13 -1.41587708162312e-13  1.52092630648028e-11 1.51458872472227e-11  -1.65567595419370e-11 -1.64896744922046e-11  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.97899199599800e+00 1.96679812455542e+01  -1.52532177159333e-01   1.24129215007121e-13 1.24129215007121e-13  -1.29213334984420e-13 -1.29213334984420e-13  1.42762642904923e-11 1.42164607083885e-11  -1.55411001951624e-11 -1.54777869273274e-11  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.98399399699850e+00 1.97666069647607e+01  -1.51771116081652e-01   1.13234587522474e-13 1.13234587522474e-13  -1.17872482701461e-13 -1.17872482701461e-13  1.33973495149442e-11 1.33409301414357e-11  -1.45843164803066e-11 -1.45245770902771e-11  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.98899599799900e+00 1.98657272457815e+01  -1.51013852278941e-01   1.03256385281099e-13 1.03256385281099e-13  -1.07485590783260e-13 -1.07485590783260e-13  1.25698590776777e-11 1.25166439104583e-11  -1.36835131034537e-11 -1.36271580890219e-11  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.99399799899950e+00 1.99653445686127e+01  -1.50260366901461e-01   9.40735752600390e-14 9.40735752600390e-14  -9.79266689122005e-14 -9.79266689122005e-14  1.17865163699049e-11 1.17363517944652e-11  -1.28307687732804e-11 -1.27776364456733e-11  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.99900000000000e+00 2.00654614256862e+01  -1.49510640993864e-01   8.62280827882128e-14 8.62280827882128e-14  -8.97598387699967e-14 -8.97598387699967e-14  1.11035639418132e-11 1.10560717060772e-11  -1.20873089784165e-11 -1.20370001572944e-11  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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2.73389394697349e+00 1.53927088648703e+01  8.91614210567352e-16
2.73889594797399e+00 1.54698960943770e+01  8.10233742980495e-16
2.74389794897449e+00 1.55474703817077e+01  7.35979955346363e-16
2.74889994997499e+00 1.56254336677762e+01  6.68256027261805e-16
2.75390195097549e+00 1.57037879032291e+01  6.06513112427782e-16
2.75890395197599e+00 1.57825350484946e+01  5.50245897653725e-16
2.76390595297649e+00 1.58616770738314e+01  4.98990085947430e-16
2.76890795397699e+00 1.59412159593783e+01  4.52318526835329e-16
2.77390995497749e+00 1.60211536952034e+01  4.09839080897475e-16
2.77891195597799e+00 1.61014922813541e+01  3.71191255935952e-16
2.78391395697849e+00 1.61822337279073e+01  3.36044396097546e-16
2.78891595797899e+00 1.62633800550192e+01  3.04094764530245e-16
2.79391795897949e+00 1.63449332929763e+01  2.75064009058529e-16
2.79891995997999e+00 1.64268954822461e+01  2.48696637675385e-16
2.80392196098049e+00 1.65092686735278e+01  2.24758719628138e-16
2.80892396198099e+00 1.65920549278044e+01  2.03035705690135e-16
2.81392596298149e+00 1.66752563163932e+01  1.83331329429022e-16
2.81892796398199e+00 1.67588749209985e+01  1.65465729466627e-16
2.82392996498249e+00 1.68429128337634e+01  1.49274520762140e-16
2.82893196598299e+00 1.69273721573219e+01  1.34607180678318e-16
2.83393396698349e+00 1.70122550048521e+01  1.21326264662352e-16
2.83893596798399e+00 1.70975635001282e+01  1.09306022047203e-16
2.84393796898449e+00 1.71832997775746e+01  9.84317343677750e-17
2.84893996998499e+00 1.72694659823185e+01  8.85985308077484e-17
2.85394197098549e+00 1.73560642702442e+01  7.97108304459911e-17
2.85894397198599e+00 1.74430968080464e+01  7.16813308432745e-17
2.86394597298649e+00 1.75305657732851e+01  6.44305383888077e-17
2.86894797398699e+00 1.76184733544395e+01  5.78859072204199e-17
2.87394997498749e+00 1.77068217509631e+01  5.19814876285680e-17
2.87895197598799e+00 1.77956131733388e+01  4.66571099168075e-17
2.88395397698849e+00 1.78848498431337e+01  4.18581762204247e-17
2.88895597798899e+00 1.79745339930551e+01  3.75349345846269e-17
2.89395797898949e+00 1.80646678670066e+01  3.36420982028793e-17
2.89895997998999e+00 1.81552537201436e+01  3.01384677998656e-17
2.90396198099049e+00 1.82462938189300e+01  2.69866465031282e-17
2.90896398199100e+00 1.83377904411953e+01  2.41526298443902e-17
2.91396598299150e+00 1.84297458761910e+01  2.16056108057747e-17
2.91896798399200e+00 1.85221624246480e+01  1.93176038534034e-17
2.92396998499250e+00 1.86150423988347e+01  1.72632798081987e-17
2.92897198599300e+00 1.87083881226140e+01  1.54196499680332e-17
2.93397398699350e+00 1.88022019315022e+01  1.37659283061054e-17
2.93897598799400e+00 1.88964861727270e+01  1.22832666579926e-17
2.94397798899450e+00 1.89912432052863e+01  1.09546398732299e-17
2.94897998999500e+00 1.90864754000074e+01  9.76462428653592e-18
2.95398199099550e+00 1.91821851396060e+01  8.69930212135310e-18
2.95898399199600e+00 1.92783748187462e+01  7.74607657921955e-18
2.96398599299650e+00 1.93750468441002e+01  6.89359236860118e-18
2.96898799399700e+00 1.94722036344083e+01  6.13158169758211e-18
2.97398999499750e+00 1.95698476205400e+01  5.45079830034920e-18
2.97899199599800e+00 1.96679812455542e+01  4.84288937997081e-18
2.98399399699850e+00 1.97666069647607e+01  4.30034270199129e-18
2.98899599799900e+00 1.98657272457815e+01  3.81651671182926e-18
2.99399799899950e+00 1.99653445686127e+01  3.38284366416133e-18
2.99900000000000e+00 2.00654614256862e+01  3.02607189802124e-18
density.PCC>