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

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

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

 <<< Atom >>>
 AtomSpecies                 13
 max.ocupied.N               3
 total.electron              13.0000
 valence.electron            9.0000

 <ocupied.electrons
 1  2.0000 
 2  2.0000  6.0000 
 3  2.0000  1.0000  0.0000 
 ocupied.electrons>

 <<< parameters for solving 1D-differential equations >>>
 grid.xmin                   -7.000
 grid.xmax                    3.200
 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               0.00000000001000

 <<< Pseudo potential >>>
 vps.type                    TM
 number.vps                  4
 <pseudo.NandL
  0    2   1   1.4000
  1    3   0   1.6000
  2    3   1   2.5000
  3    3   2   1.5000
 pseudo.NandL>
 Blochl.projector.num        2
 local.type                  Polynomial
 local.part.vps              4
 local.cutoff                1.20000
 local.origin.ratio          4.00000
 log.deri.RadF.calc          ON
 log.deri.MinE               -3.00000
 log.deri.MaxE               3.00000
 log.deri.num                50
 <log.deri.R
  0   2.5000  2.5000
  1   2.5000  2.5000
  2   2.5000  2.5000
 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             ON
 pcc.ratio                   0.10000
 pcc.ratio.origin            1.00000

 <<< Pseudo atomic orbitals >>>
 maxL.pao                    3
 num.pao                     5
 radial.cutoff.pao           7.50000
 height.of.wall              20000.00000
 rising.edge                 0.20000
 search.LowerE               -3.00000
 search.UpperE               20.00000
 num.of.partition            1200
 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       -55.3033549318444      -55.3033549318444
 n=  2  l=  0        -3.9537809629139       -3.9537809629139
 n=  2  l=  1        -2.5573876299662       -2.5736076454030
 n=  3  l=  0        -0.2885348092268       -0.2885348092268
 n=  3  l=  1        -0.1029181206624       -0.1035467776858


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

 Eeigen =     -134.5875596832518
 Ekin   =      241.8053028751589
 EHart  =      112.9789201604506
 Exc    =      -17.4899552333957
 Eec    =     -579.2461119056067
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =     -241.9518441033928


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons = 1493.1871055472 1493.1871055472
<VPS> L=0, dif of log deris for semi local    = 1254.8215341918 1254.8215341918
<VPS> L=1, dif of log deris for all electrons = 1199.0775537619 2487.0914436106
<VPS> L=1, dif of log deris for semi local    = 1376.9574564922 1290.1256519825
<VPS> L=2, dif of log deris for all electrons = 4249.1046979080 4851.5555350014
<VPS> L=2, dif of log deris for semi local    = 4360.2184008657 4974.5426275706

<project.energies
 6
 0    2.93781789279338e+00   2.93781789279338e+00
 0    4.05794797873365e+00   4.05794797873365e+00
 1    6.28414722920976e-01   6.34669515867595e-01
 1    1.45337686276796e+00   1.34862609025416e+00
 2    3.40582504205134e+00   3.40719784184421e+00
 2    4.71078458917869e+00   4.71695026084571e+00
project.energies>

<Pseudo.Potentials
-7.00000000000000e+00 9.11881965554516e-04  -2.99877067851770e+01   4.52579182068799e+00 4.52579182068799e+00  7.71134466423012e+00 7.71134466423012e+00  4.44655535924820e-03 3.84551331073141e-03  -1.27884289875653e-02 -1.12831209249766e-02  1.87392242795869e-05 1.87435717779958e-05  3.78858504480262e-05 3.78667771244835e-05
-6.99489794897449e+00 9.16546322647843e-04  -2.99877067851770e+01   4.52579268199223e+00 4.52579268199223e+00  7.71134846421855e+00 7.71134846421855e+00  4.46933764463450e-03 3.86522139343893e-03  -1.28539167965197e-02 -1.13409168161458e-02  1.89314261028371e-05 1.89358181938831e-05  3.82744514077945e-05 3.82551824603331e-05
-6.98979589794897e+00 9.21234538341203e-04  -2.99877067851770e+01   4.52579355210648e+00 4.52579355210648e+00  7.71135230307620e+00 7.71135230307620e+00  4.49223704478099e-03 3.88503086886956e-03  -1.29197407179618e-02 -1.13990095960782e-02  1.91255993359257e-05 1.91300364770321e-05  3.86670386246593e-05 3.86475720468646e-05
-6.98469384692346e+00 9.25946734673451e-04  -2.99877067851770e+01   4.52579443112058e+00 4.52579443112058e+00  7.71135618119953e+00 7.71135618119953e+00  4.51525416767861e-03 3.90494226463750e-03  -1.29859024885960e-02 -1.14574008027082e-02  1.93217642008214e-05 1.93262468541045e-05  3.90636529960576e-05 3.90439867609360e-05
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-6.82653026513257e+00 1.08461492249014e-03  -2.99877067851767e+01   4.52582663004781e+00 4.52582663004781e+00  7.71149823995700e+00 7.71149823995700e+00  5.29064862970174e-03 4.57576302020288e-03  -1.52144050247095e-02 -1.34243306723154e-02  2.65112993837881e-05 2.65174501065575e-05  5.36000303068985e-05 5.35730466038780e-05
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3.19389794897449e+00 2.43832872531797e+01  -3.69105277203466e-01   1.10475485737661e-12 1.10475485737661e-12  -1.13271386828270e-12 -1.13271386828270e-12  3.96357375421207e-28 3.35672295957027e-28  -1.50324642234060e-27 -1.24586335940980e-27  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.19900000000000e+00 2.45080099290896e+01  -3.67226879070074e-01   9.85321863464289e-13 9.85321863464289e-13  -1.01025903371741e-12 -1.01025903371741e-12  2.98066155728249e-28 2.52225430245557e-28  -1.13046527701967e-27 -9.36149308090067e-28  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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3.11226513256628e+00 2.24718886012764e+01  1.17304418169409e-17
3.11736718359180e+00 2.25868343036339e+01  1.04532161848075e-17
3.12246923461731e+00 2.27023679634491e+01  9.31009026286277e-18
3.12757128564282e+00 2.28184925881764e+01  8.28750601066321e-18
3.13267333666833e+00 2.29352112006538e+01  7.37324220884600e-18
3.13777538769385e+00 2.30525268391812e+01  6.55624535690496e-18
3.14287743871936e+00 2.31704425576000e+01  5.82656261928543e-18
3.14797948974487e+00 2.32889614253718e+01  5.17520125588498e-18
3.15308154077039e+00 2.34080865276591e+01  4.59407283486214e-18
3.15818359179590e+00 2.35278209654052e+01  4.07587665667530e-18
3.16328564282141e+00 2.36481678554150e+01  3.61405341225794e-18
3.16838769384692e+00 2.37691303304361e+01  3.20268873465188e-18
3.17348974487244e+00 2.38907115392404e+01  2.83647476912428e-18
3.17859179589795e+00 2.40129146467061e+01  2.51063052844529e-18
3.18369384692346e+00 2.41357428339000e+01  2.22087109614644e-18
3.18879589794897e+00 2.42591992981602e+01  1.96341285785043e-18
3.19389794897449e+00 2.43832872531797e+01  1.73349181234818e-18
3.19900000000000e+00 2.45080099290896e+01  1.54503835178220e-18
density.PCC>