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

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

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

 <<< Atom >>>
 AtomSpecies                 31
 max.ocupied.N               4
 total.electron              31.0000
 valence.electron            13.0000

 <ocupied.electrons
 1  2.0000 
 2  2.0000  6.0000 
 3  2.0000  6.0000  10.0000 
 4  2.0000  1.0000  0.0000  0.0000 
 ocupied.electrons>

 <<< parameters for solving 1D-differential equations >>>
 grid.xmin                   -8.000
 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       0.70000
 scf.Mixing.History          7
 scf.Mixing.StartPulay       4
 scf.criterion               0.00000000000100

 <<< Pseudo potential >>>
 vps.type                    TM
 number.vps                  4
 <pseudo.NandL
  0    3   2   1.5000
  1    4   0   1.8000
  2    4   1   1.7000
  3    4   3   1.0000
 pseudo.NandL>
 Blochl.projector.num        2
 local.type                  Polynomial
 local.part.vps              4
 local.cutoff                1.30000
 local.origin.ratio          4.10000
 log.deri.RadF.calc          ON
 log.deri.MinE               -2.00000
 log.deri.MaxE               2.50000
 log.deri.num                50
 <log.deri.R
  0   3.0000  3.0000
  1   2.4000  2.4000
  2   2.4000  2.4000
  3   2.4000  2.4000
 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                   0.02000
 pcc.ratio.origin            2.00000

 <<< 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      -375.1267298092221     -375.1267298092221
 n=  2  l=  0       -46.2891162908920      -46.2891162908920
 n=  2  l=  1       -40.0053868667654      -41.0194597366894
 n=  3  l=  0        -5.4108516847461       -5.4108516847461
 n=  3  l=  1        -3.5910759139293       -3.7252115857037
 n=  3  l=  2        -0.6932460498394       -0.7101467506582
 n=  4  l=  0        -0.3369008181836       -0.3369008181836
 n=  4  l=  1        -0.0999709316415       -0.1044983093644


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

 Eeigen =    -1126.4697981383417
 Ekin   =     1980.0988333016105
 EHart  =      841.1500850132325
 Exc    =      -72.8104017848117
 Eec    =    -4692.4333016492174
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -1943.9947851191862


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons = 31142.6125253884 31142.6125253884
<VPS> L=0, dif of log deris for semi local    =  904.5920201563  904.5920201563
<VPS> L=1, dif of log deris for all electrons = 23167.7940692886 22511.5044710748
<VPS> L=1, dif of log deris for semi local    = 2874.4106905459 1068.0169346845
<VPS> L=2, dif of log deris for all electrons = 1367.5917061009 1521.1851095055
<VPS> L=2, dif of log deris for semi local    =   87.9683221362  137.5882567332
<VPS> L=3, dif of log deris for all electrons =    0.0001104204    0.0000905613
<VPS> L=3, dif of log deris for semi local    =    0.0001471653    0.0001467797

<project.energies
 8
 0    2.28703262782781e+00   2.28703262782781e+00
 0    3.56433307677335e+00   3.56433307677335e+00
 1    6.63583828132028e+00   6.44566475764627e+00
 1    8.31640936635265e+00   8.01161354096000e+00
 2    5.43086830719879e-01   5.45283885231273e-01
 2    3.39090956859204e+00   3.67194910318330e+00
 3    3.73738996150303e-01   3.73939447665836e-01
 3    4.59299220552464e-01   4.59508854792136e-01
project.energies>

<Pseudo.Potentials
-8.00000000000000e+00 3.35462627902512e-04  -4.10183013001537e+01   4.85753126901210e+00 4.85753126901210e+00  8.65861679795049e+00 8.65861679795049e+00  2.28785658847560e-03 2.25726210286356e-03  5.44955261287922e-03 5.43734030783315e-03  5.41319915560379e-06 5.24638702860157e-06  2.01118709639710e-06 1.52817667512833e-06  9.94110597005305e-10 9.92150596490096e-10  -7.27286526878098e-10 -7.28507806239413e-10
-7.99449774887444e+00 3.37313514877348e-04  -4.10183013001537e+01   4.85753127509017e+00 4.85753127509017e+00  8.65861680888372e+00 8.65861680888372e+00  2.30047964434339e-03 2.26971635653115e-03  5.47962006010983e-03 5.46734037540921e-03  5.47309766817870e-06 5.30443971981923e-06  2.03344142686664e-06 1.54508636464703e-06  1.01065631457262e-09 1.00866369231930e-09  -7.39391294077098e-10 -7.40632900093253e-10
-7.98899549774887e+00 3.39174613966168e-04  -4.10183013001537e+01   4.85753128123553e+00 4.85753128123553e+00  8.65861681993806e+00 8.65861681993806e+00  2.31317234684241e-03 2.28223932548317e-03  5.50985340191037e-03 5.49750596580552e-03  5.53365897374789e-06 5.36313477952495e-06  2.05594200746118e-06 1.56218316441481e-06  1.02747741472066e-09 1.02545162778154e-09  -7.51697529841015e-10 -7.52959800823509e-10
-7.98349324662331e+00 3.41045981513456e-04  -4.10183013001537e+01   4.85753128744893e+00 4.85753128744893e+00  8.65861683111490e+00 8.65861683111490e+00  2.32593508024172e-03 2.29483138885015e-03  5.54025355358936e-03 5.52783799227969e-03  5.59489040628690e-06 5.42247931569179e-06  2.07869156300259e-06 1.57946914485558e-06  1.04457848081926e-09 1.04251897721007e-09  -7.64208587340981e-10 -7.65491867232048e-10
-7.97799099549775e+00 3.42927674174574e-04  -4.10183013001537e+01   4.85753129373111e+00 4.85753129373111e+00  8.65861684241555e+00 8.65861684241555e+00  2.33876823093056e-03 2.30749292785443e-03  5.57082143550540e-03 5.55833737312813e-03  5.65679938092346e-06 5.48248051494428e-06  2.10169284846362e-06 1.59694639930304e-06  1.06196417258701e-09 1.05987039113629e-09  -7.76927875604482e-10 -7.78232514070883e-10
-7.97248874437219e+00 3.44819748917471e-04  -4.10183013001537e+01   4.85753130008284e+00 4.85753130008284e+00  8.65861685384141e+00 8.65861685384141e+00  2.35167218743005e-03 2.32022432582174e-03  5.60155797309514e-03 5.58900503171388e-03  5.71939339483551e-06 5.54314564342862e-06  2.12494864930147e-06 1.61461704425400e-06  1.07963922720157e-09 1.07751059739800e-09  -7.89858860327699e-10 -7.91185212855894e-10
-7.96698649324662e+00 3.46722263024417e-04  -4.10183013001537e+01   4.85753130650488e+00 4.85753130650488e+00  8.65861686539385e+00 8.65861686539385e+00  2.36464734040490e-03 2.33302596819273e-03  5.63246409690120e-03 5.61984189649454e-03  5.78268002815903e-06 5.60448204769275e-06  2.14846178179507e-06 1.63248321962505e-06  1.09760846081339e-09 1.09544440265005e-09  -8.03005064982901e-10 -8.04353492976054e-10
-7.96148424212106e+00 3.48635274093727e-04  -4.10183013001537e+01   4.85753131299803e+00 4.85753131299803e+00  8.65861687707427e+00 8.65861687707427e+00  2.37769408267530e-03 2.34589824253471e-03  5.66354074260036e-03 5.65084890105039e-03  5.84666694490601e-06 5.66649715557582e-06  2.17223509338611e-06 1.65054708901122e-06  1.11587676956974e-09 1.11367669338642e-09  -8.16370071567659e-10 -8.17740942443925e-10
-7.95598199099550e+00 3.50558840041514e-04  -4.10183013001537e+01   4.85753131956305e+00 4.85753131956305e+00  8.65861688888408e+00 8.65861688888408e+00  2.39081280922879e-03 2.35884153855334e-03  5.69478885103195e-03 5.68202698411264e-03  5.91136189389264e-06 5.72919847710788e-06  2.19627146302413e-06 1.66881083994850e-06  1.13444913130417e-09 1.13221243762630e-09  -8.29957521840806e-10 -8.31351209133680e-10
-7.95047973986993e+00 3.52493019103436e-04  -4.10183013001537e+01   4.85753132620075e+00 4.85753132620075e+00  8.65861690082474e+00 8.65861690082474e+00  2.40400391723219e-03 2.37185624810446e-03  5.72620936822623e-03 5.71337708959185e-03  5.97677270967755e-06 5.79259360541927e-06  2.22057380151471e-06 1.68727668417843e-06  1.15333060646860e-09 1.15105668584434e-09  -8.43771118004383e-10 -8.45188001464198e-10
-7.94497748874437e+00 3.54437869836462e-04  -4.10183013001537e+01   4.85753133291193e+00 4.85753133291193e+00  8.65861691289766e+00 8.65861691289766e+00  2.41726780604367e-03 2.38494276520590e-03  5.75780324543314e-03 5.74490016660655e-03  6.04290731351067e-06 5.85669021766009e-06  2.24514505187235e-06 1.70594685791598e-06  1.17252634000717e-09 1.17021457284087e-09  -8.57814624074527e-10 -8.59255089772253e-10
-7.93947523761881e+00 3.56393451120645e-04  -4.10183013001537e+01   4.85753133969740e+00 4.85753133969740e+00  8.65861692510434e+00 8.65861692510434e+00  2.43060487722479e-03 2.39810148604949e-03  5.78957143915098e-03 5.77659716951188e-03  6.10977371429243e-06 5.92149607592992e-06  2.26998818967672e-06 1.72482362212034e-06  1.19204156219052e-09 1.18969131857446e-09  -8.72091866491826e-10 -8.73556306923899e-10
-7.93397298649325e+00 3.58359822160902e-04  -4.10183013001537e+01   4.85753134655799e+00 4.85753134655799e+00  8.65861693744622e+00 8.65861693744622e+00  2.44401553455273e-03 2.41133280901298e-03  5.82151491115551e-03 5.80846905792862e-03  6.17738000954368e-06 5.98701902821790e-06  2.29510622343289e-06 1.74390926276895e-06  1.21188159068311e-09 1.20949223022519e-09  -8.86606735633740e-10 -8.88095549829417e-10
-7.92847073536768e+00 3.60337042488809e-04  -4.10183013001537e+01   4.85753135349453e+00 4.85753135349453e+00  8.65861694992482e+00 8.65861694992482e+00  2.45750018403242e-03 2.42463713467215e-03  5.85363462852894e-03 5.84051679677208e-03  6.24573438638626e-06 6.05326700935295e-06  2.32050219493601e-06 1.76320609113392e-06  1.23205183127345e-09 1.22962270292346e-09  -9.01363186348882e-10 -9.02876779978517e-10
-7.92296848424212e+00 3.62325171964404e-04  -4.10183013001537e+01   4.85753136050785e+00 4.85753136050785e+00  8.65861696254165e+00 8.65861696254165e+00  2.47105923390892e-03 2.43801486581290e-03  5.88593156368926e-03 5.87274135628146e-03  6.31484512253444e-06 6.12024804196484e-06  2.34617917963919e-06 1.78271644406241e-06  1.25255778014426e-09 1.25008822201563e-09  -9.16365239617794e-10 -9.17904025103878e-10
-7.91746623311656e+00 3.64324270777995e-04  -4.10183013001537e+01   4.85753136759881e+00 4.85753136759881e+00  8.65861697529824e+00 8.65861697529824e+00  2.48469309467971e-03 2.45146640744346e-03  5.91840669441969e-03 5.90514371204914e-03  6.38472058729741e-06 6.18797023745557e-06  2.37214028702641e-06 1.80244268425915e-06  1.27340502449240e-09 1.27089436368279e-09  -9.31616983006536e-10 -9.33181379635507e-10
-7.91196398199100e+00 3.66334399451987e-04  -4.10183013001537e+01   4.85753137476827e+00 4.85753137476827e+00  8.65861698819614e+00 8.65861698819614e+00  2.49840217910718e-03 2.46499216680667e-03  5.95106100389827e-03 5.93772484505021e-03  6.45536924259265e-06 6.25644179698178e-06  2.39838866098855e-06 1.82238720057292e-06  1.29459924501142e-09 1.29204679741836e-09  -9.47122572482891e-10 -9.48713006520009e-10
-7.90646173086543e+00 3.68355618842711e-04  -4.10183013001537e+01   4.85753138201709e+00 4.85753138201709e+00  8.65861700123689e+00 8.65861700123689e+00  2.51218690223106e-03 2.47859255339229e-03  5.98389548072761e-03 5.97048574167223e-03  6.52679964397083e-06 6.32567101244775e-06  2.42492748020459e-06 1.84255240828552e-06  1.31614621639465e-09 1.31355128653021e-09  -9.62886232784404e-10 -9.64503137589220e-10
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-7.89545722861431e+00 3.72431574880386e-04  -4.10183013001537e+01   4.85753139675634e+00 4.85753139675634e+00  8.65861702775333e+00 8.65861702775333e+00  2.53998493618937e-03 2.50601885749880e-03  6.05010891815172e-03 6.03655079857078e-03  6.67204038157216e-06 6.46643603859120e-06  2.47888934536797e-06 1.88355469295949e-06  1.36032199443047e-09 1.35763996706359e-09  -9.95205018834502e-10 -9.96876194225018e-10
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-7.88445272636318e+00 3.76552632490485e-04  -4.10183013001537e+01   4.85753141182372e+00 4.85753141182372e+00  8.65861705486044e+00 8.65861705486044e+00  2.56809056289930e-03 2.53374864109227e-03  6.11705502514611e-03 6.10334688323274e-03  6.82051315682729e-06 6.61033350451154e-06  2.53405202244105e-06 1.92546940039610e-06  1.40598050973285e-09 1.40320846148055e-09  -1.02860856829145e-09 -1.03033583583188e-09
-7.87895047523762e+00 3.78630230126843e-04  -4.10183013001537e+01   4.85753141948272e+00 4.85753141948272e+00  8.65861706863958e+00 8.65861706863958e+00  2.58225978569297e-03 2.54772838565012e-03  6.15080535973332e-03 6.13702158530746e-03  6.89598397220963e-06 6.68347862532811e-06  2.56209199287392e-06 1.94677524015057e-06  1.42938128164703e-09 1.42656309614750e-09  -1.04572846008785e-09 -1.04748447581680e-09
-7.87344822411206e+00 3.80719290734287e-04  -4.10183013001537e+01   4.85753142722651e+00 4.85753142722651e+00  8.65861708257133e+00 8.65861708257133e+00  2.59650718595490e-03 2.56178526225329e-03  6.18474190889094e-03 6.17088208467338e-03  6.97228989210384e-06 6.75743311622962e-06  2.59044223303800e-06 1.96831683470056e-06  1.45317152960160e-09 1.45030643895909e-09  -1.06313329066959e-09 -1.06491853306401e-09
-7.86794597298649e+00 3.82819877558801e-04  -4.10183013001537e+01   4.85753143505602e+00 4.85753143505602e+00  8.65861709665739e+00 8.65861709665739e+00  2.61083319502218e-03 2.57591969647098e-03  6.21886570004098e-03 6.20492940645052e-03  7.04944015715331e-06 6.83220593310146e-06  2.61910617614783e-06 1.99009679273389e-06  1.47735773638518e-09 1.47444495992241e-09  -1.08082780281327e-09 -1.08264275831432e-09
-7.86244372186093e+00 3.84932054195322e-04  -4.10183013001537e+01   4.85753144297219e+00 4.85753144297219e+00  8.65861711089945e+00 8.65861711089945e+00  2.62523824661177e-03 2.59013211622041e-03  6.25317776627420e-03 6.23916458141488e-03  7.12744411025123e-06 6.90780613092792e-06  2.64808729340713e-06 2.01211775180406e-06  1.50194649174913e-09 1.49898523579637e-09  -1.09881681754890e-09 -1.10066198069335e-09
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2.97699099549775e+00 1.96286649543207e+01  -6.62296698630122e-01   1.17845907859100e-11 1.17845907859100e-11  -1.20366111335519e-11 -1.20366111335519e-11  5.53452353424421e-09 4.65711396038992e-09  -5.59434371522934e-09 -4.70823961175312e-09  2.43709047275216e-15 1.87808659074504e-15  -6.22565210235048e-15 -4.89775573084180e-15  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.98249324662331e+00 1.97369644704979e+01  -6.58662583158018e-01   1.06773146840100e-11 1.06773146840100e-11  -1.09056563221241e-11 -1.09056563221241e-11  5.21703952457547e-09 4.38528332829899e-09  -5.27342891056323e-09 -4.43342545100899e-09  2.12720152424797e-15 1.63685033685364e-15  -5.43402999954808e-15 -4.26865134521169e-15  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.98799549774887e+00 1.98458615201921e+01  -6.55048408179645e-01   9.66959200993793e-12 9.66959200993793e-12  -9.87638374600700e-12 -9.87638374600700e-12  4.91673022925334e-09 4.12842432905905e-09  -4.96987436414492e-09 -4.17374720546273e-09  1.85568299641991e-15 1.42579425074464e-15  -4.74042613072224e-15 -3.71825158893496e-15  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.99349774887444e+00 1.99553594002444e+01  -6.51454065101758e-01   8.74824363069214e-12 8.74824363069214e-12  -8.93533245523482e-12 -8.93533245523482e-12  4.63112398915135e-09 3.88439853851777e-09  -4.68118170873708e-09 -3.92704298137481e-09  1.61674493098893e-15 1.24034019477027e-15  -4.13004991833351e-15 -3.23461749254791e-15  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.99900000000000e+00 2.00654614256862e+01  -6.47879444186660e-01   7.96524849883540e-12 7.96524849883540e-12  -8.13559304932507e-12 -8.13559304932507e-12  4.38107219285532e-09 3.67094039083281e-09  -4.42842772519542e-09 -3.71124191702088e-09  1.42125804828206e-15 1.08879849382220e-15  -3.63067125398000e-15 -2.83942121912819e-15  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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2.78441220610305e+00 1.61902985206668e+01  6.95437910757155e-15
2.78991445722861e+00 1.62796271378006e+01  6.33937528811965e-15
2.79541670835418e+00 1.63694486181036e+01  5.77617757865940e-15
2.80091895947974e+00 1.64597656809071e+01  5.26064762167114e-15
2.80642121060530e+00 1.65505810605460e+01  4.78896722226205e-15
2.81192346173087e+00 1.66418975064418e+01  4.35759716886847e-15
2.81742571285643e+00 1.67337177831857e+01  3.96327512641886e-15
2.82292796398199e+00 1.68260446706221e+01  3.60297980987710e-15
2.82843021510755e+00 1.69188809639332e+01  3.27392892978556e-15
2.83393246623312e+00 1.70122294737232e+01  2.97354808460701e-15
2.83943471735868e+00 1.71060930261037e+01  2.69946878147106e-15
2.84493696848424e+00 1.72004744627791e+01  2.44950148060776e-15
2.85043921960980e+00 1.72953766411326e+01  2.22163370659610e-15
2.85594147073537e+00 1.73908024343129e+01  2.01400673945619e-15
2.86144372186093e+00 1.74867547313210e+01  1.82491382754871e-15
2.86694597298649e+00 1.75832364370977e+01  1.65278007313382e-15
2.87244822411206e+00 1.76802504726114e+01  1.49616075532860e-15
2.87795047523762e+00 1.77777997749471e+01  1.35372400856948e-15
2.88345272636318e+00 1.78758872973946e+01  1.22424925958618e-15
2.88895497748874e+00 1.79745160095384e+01  1.10661234178975e-15
2.89445722861431e+00 1.80736888973472e+01  9.99784048911275e-16
2.89995947973987e+00 1.81734089632648e+01  9.02817368703982e-16
2.90546173086543e+00 1.82736792263006e+01  8.14846153297889e-16
2.91096398199099e+00 1.83745027221212e+01  7.35074193294143e-16
2.91646623311656e+00 1.84758825031421e+01  6.62774002109740e-16
2.92196848424212e+00 1.85778216386204e+01  5.97277484898661e-16
2.92747073536768e+00 1.86803232147475e+01  5.37974833206350e-16
2.93297298649325e+00 1.87833903347426e+01  4.84306572860626e-16
2.93847523761881e+00 1.88870261189467e+01  4.35762563893572e-16
2.94397748874437e+00 1.89912337049169e+01  3.91875237816639e-16
2.94947973986993e+00 1.90960162475216e+01  3.52218697478837e-16
2.95498199099550e+00 1.92013769190360e+01  3.16402978079614e-16
2.96048424212106e+00 1.93073189092379e+01  2.84073240566303e-16
2.96598649324662e+00 1.94138454255046e+01  2.54904911950750e-16
2.97148874437219e+00 1.95209596929096e+01  2.28602965652429e-16
2.97699099549775e+00 1.96286649543207e+01  2.04897813275803e-16
2.98249324662331e+00 1.97369644704979e+01  1.83544739979593e-16
2.98799549774887e+00 1.98458615201921e+01  1.64325546573841e-16
2.99349774887444e+00 1.99553594002444e+01  1.46938040158260e-16
2.99900000000000e+00 2.00654614256862e+01  1.32533004196975e-16
density.PCC>