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

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

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

 <<< Atom >>>
 AtomSpecies                 35
 max.ocupied.N               4
 total.electron              35.0000
 valence.electron            7.0000

 <ocupied.electrons
 1  2.0000 
 2  2.0000  6.0000 
 3  2.0000  6.0000  10.0000 
 4  2.0000  5.0000  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       0.50000
 scf.Mixing.History          7
 scf.Mixing.StartPulay       4
 scf.criterion               0.00000000000100

 <<< Pseudo potential >>>
 vps.type                    TM
 number.vps                  4
 <pseudo.NandL
  0    4   0   1.3000
  1    4   1   1.5000
  2    4   2   1.7000
  3    4   3   1.3000
 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               2.00000
 log.deri.num                50
 <log.deri.R
  0   2.8000  2.8000
  1   2.8000  2.8000
  2   2.8000  2.8000
  3   2.8000  2.8000
 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                   0.03000
 pcc.ratio.origin            5.00000

 <<< Pseudo atomic orbitals >>>
 maxL.pao                    3
 num.pao                     5
 radial.cutoff.pao           8.00000
 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      -488.3192753502951     -488.3192753502951
 n=  2  l=  0       -63.5426864665289      -63.5426864665289
 n=  2  l=  1       -55.5327692424907      -57.2746820305317
 n=  3  l=  0        -8.6964947838831       -8.6964947838831
 n=  3  l=  1        -6.2893605278914       -6.5414304401398
 n=  3  l=  2        -2.4187198927079       -2.4584673142828
 n=  4  l=  0        -0.7417260657933       -0.7417260657933
 n=  4  l=  1        -0.2880193611835       -0.3068040969689


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

 Eeigen =    -1525.3880867364956
 Ekin   =     2670.8573034655096
 EHart  =     1110.9660637676884
 Exc    =      -89.0551323185491
 Eec    =    -6300.1847313084108
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -2607.4164963937619


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =   54.4517436387   54.4517436387
<VPS> L=0, dif of log deris for semi local    =    0.0776031589    0.0776031589
<VPS> L=1, dif of log deris for all electrons =  960.0270987537  403.4618046859
<VPS> L=1, dif of log deris for semi local    =   12.8496223452    0.0389348996
<VPS> L=2, dif of log deris for all electrons = 1894.9479444386 1905.1604908170
<VPS> L=2, dif of log deris for semi local    =   24.5953470469   36.8639766245
<VPS> L=3, dif of log deris for all electrons =    3.6797664731    3.4625635702
<VPS> L=3, dif of log deris for semi local    =    3.6993913688    3.7861609336

<project.energies
 8
 0    1.19727866565890e+00   1.19727866565890e+00
 0    3.30310236774668e+00   3.30310236774668e+00
 1    2.56877504718057e+00   2.45478962590431e+00
 1    5.09389285356859e+00   4.98153188664477e+00
 2    1.03532004148500e+00   1.05928820098085e+00
 2    8.59396650505910e-01   8.36495235568183e-01
 3    6.94827614889130e+01   7.33748961477849e+01
 3   -9.23603836596256e+01  -9.60690798188634e+01
project.energies>

<Pseudo.Potentials
-8.00000000000000e+00 3.35462627902512e-04  -2.20867776231598e+01   6.40315956008838e+00 6.40315956008838e+00  7.95257548183813e+00 7.95257548183813e+00  3.04963323253372e-03 3.17999580711088e-03  5.60952308367944e-03 5.72567958201477e-03  2.33072276562598e-06 2.32846492418333e-06  1.17918993902623e-05 1.18593761453165e-05  3.95444099339650e-10 3.94668356345913e-10  -6.27898139718179e-11 -7.76385137799816e-11
-7.99449774887444e+00 3.37313514877348e-04  -2.20867776231598e+01   6.40315956989133e+00 6.40315956989133e+00  7.95257549447973e+00 7.95257549447973e+00  3.06645932870449e-03 3.19754116806205e-03  5.64047315822691e-03 5.75727054065838e-03  2.35651284877443e-06 2.35423002381955e-06  1.19223799747367e-05 1.19906033790527e-05  4.02025768348118e-10 4.01237114089149e-10  -6.38348712550295e-11 -7.89307089750384e-11
-7.98899549774887e+00 3.39174613966168e-04  -2.20867776231598e+01   6.40315957980293e+00 6.40315957980293e+00  7.95257550726188e+00 7.95257550726188e+00  3.08337826145334e-03 3.21518333407763e-03  5.67159399722752e-03 5.78903579978512e-03  2.38258830618254e-06 2.38028022126874e-06  1.20543043622706e-05 1.21232826777372e-05  4.08716980943007e-10 4.07915200527067e-10  -6.48973221970735e-11 -8.02444111281448e-11
-7.98349324662331e+00 3.41045981513456e-04  -2.20867776231598e+01   6.40315958982440e+00 6.40315958982440e+00  7.95257552018614e+00 7.95257552018614e+00  3.10039054299836e-03 3.23292283927153e-03  5.70288654285994e-03 5.82097632108351e-03  2.40895229559284e-06 2.40661867121453e-06  1.21876885289315e-05 1.22574301088580e-05  4.15519560329274e-10 4.14704435288038e-10  -6.59774562918188e-11 -8.15799781934804e-11
-7.97799099549775e+00 3.42927674174574e-04  -2.20867776231598e+01   6.40315959995695e+00 6.40315959995695e+00  7.95257553325406e+00 7.95257553325406e+00  3.11749668838370e-03 3.25076022070456e-03  5.73435174250127e-03 5.85309307154813e-03  2.43560800968907e-06 2.43324856324793e-06  1.23225486275667e-05 1.23930619176940e-05  4.22435360082413e-10 4.21606668311397e-10  -6.70755678554577e-11 -8.29377740879435e-11
-7.97248874437219e+00 3.44819748917471e-04  -2.20867776231598e+01   6.40315961020180e+00 6.40315961020180e+00  7.95257554646724e+00 7.95257554646724e+00  3.13469721549529e-03 3.26869601840078e-03  5.76599054875567e-03 5.88538702350888e-03  2.46255867648290e-06 2.46017312225362e-06  1.24589009897588e-05 1.25301945292826e-05  4.29466264590154e-10 4.28623780288270e-10  -6.81919560966368e-11 -8.43181687778692e-11
-7.96698649324662e+00 3.46722263024417e-04  -2.20867776231598e+01   6.40315962056019e+00 6.40315962056019e+00  7.95257555982728e+00 7.95257555982728e+00  3.15199264507639e-03 3.28673077536372e-03  5.79780391948324e-03 5.91785915466041e-03  2.48980755970474e-06 2.48739560880047e-06  1.25967621278034e-05 1.26688445504082e-05  4.36614189654582e-10 4.35757683262510e-10  -6.93269252120651e-11 -8.57215383972465e-11
-7.96148424212106e+00 3.48635274093727e-04  -2.20867776231598e+01   6.40315963103339e+00 6.40315963103339e+00  7.95257557333579e+00 7.95257557333579e+00  3.16938350074345e-03 3.30486503759293e-03  5.82979281782896e-03 5.95051044809170e-03  2.51735795919905e-06 2.51491931953639e-06  1.27361487367093e-05 1.28090287716139e-05  4.43881082899493e-10 4.43010321037258e-10  -7.04807844511942e-11 -8.71482653276940e-11
-7.95598199099550e+00 3.50558840041514e-04  -2.20867776231598e+01   6.40315964162266e+00 6.40315964162266e+00  7.95257558699444e+00 7.95257558699444e+00  3.18687030900194e-03 3.32309935410045e-03  5.86195821225190e-03 5.98334189231588e-03  2.54521321132393e-06 2.54274758758756e-06  1.28770776962197e-05 1.29507641692344e-05  4.51268924442436e-10 4.50383669845664e-10  -7.16538482229273e-11 -8.85987383304043e-11
-7.95047973986993e+00 3.52493019103436e-04  -2.20867776231598e+01   6.40315965232929e+00 6.40315965232929e+00  7.95257560080485e+00 7.95257560080485e+00  3.20445359926224e-03 3.34143427692747e-03  5.89430107655453e-03 6.01635448130010e-03  2.57337668935512e-06 2.57088378296205e-06  1.30195660728567e-05 1.30940679074520e-05  4.58779727265485e-10 4.57879738720937e-10  -7.28464361544921e-11 -9.00733526189386e-11
-7.94497748874437e+00 3.54437869836462e-04  -2.20867776231598e+01   6.40315966315457e+00 6.40315966315457e+00  7.95257561476872e+00 7.95257561476872e+00  3.22213390385576e-03 3.35987036116099e-03  5.92682238991219e-03 6.04954921449565e-03  2.60185180389457e-06 2.59933131295796e-06  1.31636311219878e-05 1.32389573403751e-05  4.66415537960645e-10 4.65500570240276e-10  -7.40588732097963e-11 -9.15725100055720e-11
-7.93947523761881e+00 3.56393451120645e-04  -2.20867776231598e+01   6.40315967409981e+00 6.40315967409981e+00  7.95257562888774e+00 7.95257562888774e+00  3.23991175805094e-03 3.37840816495069e-03  5.95952313690272e-03 6.08292709686820e-03  2.63064200328339e-06 2.62809362257604e-06  1.33092902899156e-05 1.33854500141399e-05  4.74178437061705e-10 4.73248240856087e-10  -7.52914897421229e-11 -9.30966189664499e-11
-7.93397298649325e+00 3.58359822160902e-04  -2.20867776231598e+01   6.40315968516634e+00 6.40315968516634e+00  7.95257564316362e+00 7.95257564316362e+00  3.25778770006959e-03 3.39704824952577e-03  5.99240430753633e-03 6.11648913892827e-03  2.65975077401951e-06 2.65717419493685e-06  1.34565612159909e-05 1.35335636690352e-05  4.82070539866586e-10 4.81124861716711e-10  -7.65446216247031e-11 -9.46460948030392e-11
-7.92847073536768e+00 3.60337042488809e-04  -2.20867776231598e+01   6.40315969635551e+00 6.40315969635551e+00  7.95257565759810e+00 7.95257565759810e+00  3.27576227110307e-03 3.41579117921198e-03  6.02546689728551e-03 6.15023635676177e-03  2.68918164117984e-06 2.68657655170258e-06  1.36054617347481e-05 1.36833162416506e-05  4.90093996727847e-10 4.89132578956357e-10  -7.78186102968434e-11 -9.62213596991643e-11
-7.92296848424212e+00 3.62325171964404e-04  -2.20867776231598e+01   6.40315970766866e+00 6.40315970766866e+00  7.95257567219292e+00 7.95257567219292e+00  3.29383601532872e-03 3.43463752144869e-03  6.05871190711517e-03 6.18416977206077e-03  2.71893816884718e-06 2.71630425350355e-06  1.37560098780654e-05 1.38347258670488e-05  4.98250993955689e-10 4.97273574596338e-10  -7.91138029073081e-11 -9.78228428982967e-11
-7.91746623311656e+00 3.64324270777995e-04  -2.20867776231598e+01   6.40315971910717e+00 6.40315971910717e+00  7.95257568694985e+00 7.95257568694985e+00  3.31200947992635e-03 3.45358784680607e-03  6.09214034351300e-03 6.21829041215447e-03  2.74902396054184e-06 2.74636090036934e-06  1.39082238773488e-05 1.39878108809618e-05  5.06543754064577e-10 5.05550066791215e-10  -8.04305523534790e-11 -9.94509807519735e-11
-7.91196398199100e+00 3.66334399451987e-04  -2.20867776231598e+01   6.40315973067243e+00 6.40315973067243e+00  7.95257570187070e+00 7.95257570187070e+00  3.33028321509477e-03 3.47264272900235e-03  6.12575321851987e-03 6.25259931004025e-03  2.77944265965800e-06 2.77675013216483e-06  1.40621221657390e-05 1.41425898220111e-05  5.14974536760776e-10 5.13964310814380e-10  -8.17692174381559e-11 -1.01106216913684e-10
-7.90646173086543e+00 3.68355618842711e-04  -2.20867776231598e+01   6.40315974236584e+00 6.40315974236584e+00  7.95257571695725e+00 7.95257571695725e+00  3.34865777406849e-03 3.49180274492123e-03  6.15955154976051e-03 6.28709750441502e-03  2.81019794990495e-06 2.80747562903090e-06  1.42177233803446e-05 1.42990814339528e-05  5.23545639142440e-10 5.22518599257772e-10  -8.31301629013342e-11 -1.02789002378153e-10
-7.90095947973987e+00 3.70387990142270e-04  -2.20867776231598e+01   6.40315975418880e+00 6.40315975418880e+00  7.95257573221136e+00 7.95257573221136e+00  3.36713371313441e-03 3.51106847462930e-03  6.19353636047433e-03 6.32178603970655e-03  2.84129355575315e-06 2.83854111183019e-06  1.43750463644985e-05 1.44573046679476e-05  5.32259396775688e-10 5.31215263105825e-10  -8.45137595910569e-11 -1.04499795692609e-10
-7.89545722861431e+00 3.72431574880386e-04  -2.20867776231598e+01   6.40315976614277e+00 6.40315976614277e+00  7.95257574763486e+00 7.95257574763486e+00  3.38571159164874e-03 3.53044050139362e-03  6.22770867954637e-03 6.35666596610521e-03  2.87273324288533e-06 2.86995034259761e-06  1.45341101700399e-05 1.46172786848558e-05  5.41118183845434e-10 5.40056671886015e-10  -8.59203844873741e-11 -1.06239062986397e-10
-7.88995497748874e+00 3.74486434926268e-04  -2.20867776231598e+01   6.40315977822917e+00 6.40315977822917e+00  7.95257576322964e+00 7.95257576322964e+00  3.40439197205386e-03 3.54991941169940e-03  6.26206954153845e-03 6.39173833959570e-03  2.90452081865242e-06 2.90170712499598e-06  1.46949340596215e-05 1.47790228575575e-05  5.50124414324148e-10 5.49045234835317e-10  -8.73504208879143e-11 -1.08007278200442e-10
-7.88445272636318e+00 3.76552632490485e-04  -2.20867776231598e+01   6.40315979044949e+00 6.40315979044949e+00  7.95257577899757e+00 7.95257577899757e+00  3.42317541989539e-03 3.56950579526770e-03  6.29661998672052e-03 6.42700422198902e-03  2.93666013253471e-06 2.93381530477661e-06  1.48575375090425e-05 1.49425567732988e-05  5.59280542070568e-10 5.58183400998735e-10  -8.88042584235642e-11 -1.09804923106634e-10
-7.87895047523762e+00 3.78630230126843e-04  -2.20867776231598e+01   6.40315980280520e+00 6.40315980280520e+00  7.95257579494058e+00 7.95257579494058e+00  3.44206250383930e-03 3.58920024507335e-03  6.33136106110211e-03 6.46246468095463e-03  2.96915507660795e-06 2.96627877024506e-06  1.50219402096065e-05 1.51079002360636e-05  5.68589062095489e-10 5.67473660492597e-10  -9.02822932594482e-11 -1.11632487556340e-10
-7.87344822411206e+00 3.80719290734287e-04  -2.20867776231598e+01   6.40315981529780e+00 6.40315981529780e+00  7.95257581106059e+00 7.95257581106059e+00  3.46105379568912e-03 3.60900335736285e-03  6.36629381646405e-03 6.49812079005277e-03  3.00200958601472e-06 2.99910145273197e-06  1.51881620705066e-05 1.52750732689721e-05  5.78052510605379e-10 5.76918544548096e-10  -9.17849281018602e-11 -1.13490469488964e-10
-7.86794597298649e+00 3.82819877558801e-04  -2.20867776231598e+01   6.40315982792879e+00 6.40315982792879e+00  7.95257582735957e+00 7.95257582735957e+00  3.48014987040327e-03 3.62891573167245e-03  6.40141931039026e-03 6.53397362876699e-03  3.03522763944097e-06 3.03228732706920e-06  1.53562232212365e-05 1.54440961167056e-05  5.87673466369673e-10 5.86520626875889e-10  -9.33125724153594e-11 -1.15379375200399e-10
-7.86244372186093e+00 3.84932054195322e-04  -2.20867776231598e+01   6.40315984069972e+00 6.40315984069972e+00  7.95257584383948e+00 7.95257584383948e+00  3.49935130611245e-03 3.64893797084629e-03  6.43673860629981e-03 6.57002428253676e-03  3.06881325959783e-06 3.06584041207110e-06  1.55261440140274e-05 1.56149892479579e-05  5.97454550706212e-10 5.96282523651579e-10  -9.48656424204659e-11 -1.17299719340161e-10
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Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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2.99349774887444e+00 1.99553594002444e+01  1.35801494313997e-20
2.99900000000000e+00 2.00654614256862e+01  1.14971004832123e-20
density.PCC>