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

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

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

 <<< Atom >>>
 AtomSpecies                 38
 max.ocupied.N               5
 total.electron              38.0000
 valence.electron            10.0000

 <ocupied.electrons
 1  2.0000 
 2  2.0000  6.0000 
 3  2.0000  6.0000  10.0000 
 4  2.0000  6.0000  0.0000  0.0000 
 5  2.0000  0.0000  0.0000  0.0000  0.0000 
 ocupied.electrons>

 <<< parameters for solving 1D-differential equations >>>
 grid.xmin                   -8.000
 grid.xmax                    3.600
 grid.num                    11000
 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       0.60000
 scf.Mixing.History          7
 scf.Mixing.StartPulay       4
 scf.criterion               0.00000000000001

 <<< Pseudo potential >>>
 vps.type                    TM
 number.vps                  5
 <pseudo.NandL
  0    4   0   1.3000
  1    4   1   1.5000
  2    4   2   1.5000
  3    4   3   1.3000
  4    5   0   2.0000
 pseudo.NandL>
 Blochl.projector.num        2
 local.type                  Polynomial
 local.part.vps              5
 local.cutoff                1.30000
 local.origin.ratio          3.50000
 log.deri.RadF.calc          ON
 log.deri.MinE               -2.00000
 log.deri.MaxE               2.00000
 log.deri.num                50
 <log.deri.R
  0   2.6000  2.6000
  1   2.6000  2.6000
  2   2.6000  2.6000
  3   2.6000  2.6000
 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                   0.01000
 pcc.ratio.origin            3.00000

 <<< Pseudo atomic orbitals >>>
 maxL.pao                    3
 num.pao                     5
 radial.cutoff.pao           11.00000
 height.of.wall              20000.00000
 rising.edge                 0.20000
 search.LowerE               -3.00000
 search.UpperE               30.00000
 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      -584.1702627211628     -584.1702627211628
 n=  2  l=  0       -79.1013429071282      -79.1013429071282
 n=  2  l=  1       -69.5463416076241      -72.0542905846653
 n=  3  l=  0       -12.1982556572770      -12.1982556572770
 n=  3  l=  1        -9.2778713822964       -9.6639252287974
 n=  3  l=  2        -4.6530232075083       -4.7200775245652
 n=  4  l=  0        -1.4974853278804       -1.4974853278804
 n=  4  l=  1        -0.8278501048257       -0.8713371626931
 n=  5  l=  0        -0.1341517295173       -0.1341517295173


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

 Eeigen =    -1887.7933485590052
 Ekin   =     3274.6388089478078
 EHart  =     1326.2069357799114
 Exc    =     -101.5878829575743
 Eec    =    -7680.2122130132038
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -3180.9543512430591


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =  184.0321260968  184.0321260968
<VPS> L=0, dif of log deris for semi local    =   58.2205955277   58.2205955277
<VPS> L=1, dif of log deris for all electrons =  357.6462319817 1065.8114277617
<VPS> L=1, dif of log deris for semi local    =    0.0724910821    7.3583959756
<VPS> L=2, dif of log deris for all electrons =   26.4221938584   45.5903900923
<VPS> L=2, dif of log deris for semi local    =    2.6822369576    2.0275109396
<VPS> L=3, dif of log deris for all electrons =    0.2534248240    0.1411943160
<VPS> L=3, dif of log deris for semi local    =    0.2287601981    0.2296878875

<project.energies
 8
 0    6.56466821688707e-01   6.56466821688707e-01
 0    1.64928451844005e+00   1.64928451844005e+00
 1    1.09524870018307e+00   1.03682938351977e+00
 1    2.69494909395652e+00   2.65483127657703e+00
 2    8.97835506235876e-01   9.07225008529307e-01
 2    1.22044745189230e+00   1.23561600592700e+00
 3    4.29955363780064e+00   4.31694875132654e+00
 3    9.78322871245165e+00   9.84520192961610e+00
project.energies>

<Pseudo.Potentials
-8.00000000000000e+00 3.35462627902512e-04  -2.69312648611433e+01   9.20735130753775e+00 9.20735130753775e+00  1.19442711606630e+01 1.19442711606630e+01  5.85096295528942e-03 6.22653779833680e-03  8.80732794206279e-03 9.07455437952460e-03  3.57246501566048e-06 3.58835302709577e-06  9.25295791952554e-06 9.24733193816508e-06  5.15811769120178e-10 5.13997921611030e-10  1.52066586579855e-09 1.51637714854820e-09
-7.99419759879940e+00 3.37414774749968e-04  -2.69312648611433e+01   9.20735133277166e+00 9.20735133277166e+00  1.19442711954754e+01 1.19442711954754e+01  5.88501127619897e-03 6.26277168954910e-03  8.85858014465069e-03 9.12736164397401e-03  3.61416424909937e-06 3.63023771180126e-06  9.36096212949904e-06 9.35527047961033e-06  5.24869212403653e-10 5.23023514477147e-10  1.54736813738642e-09 1.54300411202721e-09
-7.98839519759880e+00 3.39378281662591e-04  -2.69312648611433e+01   9.20735135830176e+00 9.20735135830176e+00  1.19442712307001e+01 1.19442712307001e+01  5.91925773342197e-03 6.29921643548907e-03  8.91013059759000e-03 9.18047620809073e-03  3.65635021253008e-06 3.67261129116104e-06  9.47022700751564e-06 9.46446892259336e-06  5.34085700673487e-10 5.32207593049421e-10  1.57453928997094e-09 1.57009863412370e-09
-7.98259279639820e+00 3.41353214747642e-04  -2.69312648611433e+01   9.20735138413020e+00 9.20735138413020e+00  1.19442712663373e+01 1.19442712663373e+01  5.95370347996594e-03 6.33587326317592e-03  8.96198103647615e-03 9.23389986013029e-03  3.69902858725573e-06 3.71547947174506e-06  9.58076726858418e-06 9.57494197317623e-06  5.43464026682721e-10 5.41552940260198e-10  1.60218755687441e-09 1.59766892493957e-09
-7.97679039519760e+00 3.43339640497077e-04  -2.69312648611433e+01   9.20735141026053e+00 9.20735141026053e+00  1.19442713023920e+01 1.19442713023920e+01  5.98834967554918e-03 6.37274340677043e-03  9.01413320700902e-03 9.28763439875929e-03  3.74220512089492e-06 3.75884802673369e-06  9.69259779947979e-06 9.68670450908278e-06  5.53007032252672e-10 5.51062387937560e-10  1.63032131608084e-09 1.62572333883053e-09
-7.97098799399700e+00 3.45337625789788e-04  -2.69312648611433e+01   9.20735143669629e+00 9.20735143669629e+00  1.19442713388690e+01 1.19442713388690e+01  6.02319748663862e-03 6.40982810761518e-03  9.06658886504689e-03 9.34168163311097e-03  3.78588562815462e-06 3.80272279669401e-06  9.80573366074142e-06 9.79977158169500e-06  5.62717609063963e-10 5.60738817593561e-10  1.65894909256451e-09 1.65427037672800e-09
-7.96518559279640e+00 3.47347237893850e-04  -2.69312648611433e+01   9.20735146344103e+00 9.20735146344103e+00  1.19442713757734e+01 1.19442713757734e+01  6.05824808648918e-03 6.44712861427650e-03  9.11934977666588e-03 9.39604338284645e-03  3.83007599161330e-06 3.84710969036647e-06  9.92019008870052e-06 9.91415841808053e-06  5.72598699630113e-10 5.70585161394403e-10  1.68807956116041e-09 1.68331868900146e-09
-7.95938319159580e+00 3.49368544468794e-04  -2.69312648611433e+01   9.20735149049835e+00 9.20735149049835e+00  1.19442714131100e+01 1.19442714131100e+01  6.09350265518330e-03 6.48464618258645e-03  9.17241771821944e-03 9.45072147821596e-03  3.87478216251319e-06 3.89201468546066e-06  1.00359824975330e-05 1.00298804230433e-05  5.82653298063038e-10 5.80604402923236e-10  1.71772154882102e-09 1.71287707770886e-09
-7.95358079039520e+00 3.51401613567875e-04  -2.69312648611433e+01   9.20735151787191e+00 9.20735151787191e+00  1.19442714508839e+01 1.19442714508839e+01  6.12896237967059e-03 6.52238207568512e-03  9.22579447639804e-03 9.50571776012043e-03  3.92001016156171e-06 3.93744382946028e-06  1.01531264813349e-05 1.01469531811981e-05  5.92884451136049e-10 5.90799578239426e-10  1.74788403775012e-09 1.74295449972160e-09
-7.94777838919460e+00 3.53446513640371e-04  -2.69312648611433e+01   9.20735154556539e+00 9.20735154556539e+00  1.19442714891002e+01 1.19442714891002e+01  6.16462845380789e-03 6.56033756406316e-03  9.27948184828948e-03 9.56103408017357e-03  3.96576607974232e-06 3.98340324043764e-06  1.02716378162229e-05 1.02653924590695e-05  6.03295259020967e-10 6.01173776613065e-10  1.77857616757594e-09 1.77356006889155e-09
-7.94197598799400e+00 3.55503313533884e-04  -2.69312648611433e+01   9.20735157358253e+00 9.20735157358253e+00  1.19442715277641e+01 1.19442715277641e+01  6.20050207839939e-03 6.59851392560452e-03  9.33348164143925e-03 9.61667230076405e-03  4.01205607913479e-06 4.02989910787751e-06  1.03915324624583e-05 1.03852142072150e-05  6.13888876444841e-10 6.11730141677639e-10  1.80980723876121e-09 1.80470305945146e-09
-7.93617358679340e+00 3.57572082496658e-04  -2.69312648611433e+01   9.20735160192709e+00 9.20735160192709e+00  1.19442715668808e+01 1.19442715668808e+01  6.23658446123711e-03 6.63691244562954e-03  9.38779567391149e-03 9.67263429511838e-03  4.05888639374508e-06 4.07693769351077e-06  1.05128265665970e-05 1.05064345623731e-05  6.24668513396540e-10 6.22471872134123e-10  1.84158671468634e-09 1.83639290809233e-09
-7.93037118559280e+00 3.59652890179913e-04  -2.69312648611433e+01   9.20735163060290e+00 9.20735163060290e+00  1.19442716064555e+01 1.19442716064555e+01  6.27287681714152e-03 6.67553441693818e-03  9.44242577435016e-03 9.72892194736386e-03  4.10626333034488e-06 4.12452533215765e-06  1.06355364636640e-05 1.06290698496370e-05  6.35637436381670e-10 6.33402223001490e-10  1.87392422534900e-09 1.86863921765247e-09
-7.92456878439220e+00 3.61745806640185e-04  -2.69312648611433e+01   9.20735165961382e+00 9.20735165961382e+00  1.19442716464936e+01 1.19442716464936e+01  6.30938036800247e-03 6.71438113985353e-03  9.49737378204060e-03 9.78553715259205e-03  4.15419326932095e-06 4.17266843258081e-06  1.07596786793527e-05 1.07531365846524e-05  6.46798969096416e-10 6.44524506288178e-10  1.90682956935072e-09 1.90145175909856e-09
-7.91876638319160e+00 3.63850902341690e-04  -2.69312648611433e+01   9.20735168896377e+00 9.20735168896377e+00  1.19442716870005e+01 1.19442716870005e+01  6.34609634282032e-03 6.75345392226565e-03  9.55264154697146e-03 9.84248181692259e-03  4.20268266553441e-06 4.22137347834852e-06  1.08852699322510e-05 1.08786514758422e-05  6.58156493785251e-10 6.55842092345033e-10  1.94031271789951e-09 1.93484047551696e-09
-7.91296398199100e+00 3.65968248158694e-04  -2.69312648611433e+01   9.20735171865670e+00 9.20735171865670e+00  1.19442717279816e+01 1.19442717279816e+01  6.38302597774733e-03 6.79275407967552e-03  9.60823092989699e-03 9.89975785756732e-03  4.25173804919000e-06 4.27064702870773e-06  1.10123271360927e-05 1.10056314266565e-05  6.69713451879752e-10 6.67358410501871e-10  1.97438381669319e-09 1.96881548399173e-09
-7.90716158079039e+00 3.68097915377898e-04  -2.69312648611433e+01   9.20735174869660e+00 9.20735174869660e+00  1.19442717694425e+01 1.19442717694425e+01  6.42017051612924e-03 6.83228293523944e-03  9.66414380239971e-03 9.95736720289492e-03  4.30136602671555e-06 4.32049571946749e-06  1.11408674020352e-05 1.11340935378490e-05  6.81473345463889e-10 6.79076950527622e-10  2.00905319023925e-09 2.00338707991231e-09
-7.90135917958979e+00 3.70239975700841e-04  -2.69312648611433e+01   9.20735177908753e+00 9.20735177908753e+00  1.19442718113888e+01 1.19442718113888e+01  6.45753120854719e-03 6.87204181981345e-03  9.72038204695340e-03 1.00153117924958e-02  4.35157328165165e-06 4.37092626389254e-06  1.12709080409641e-05 1.12640551097802e-05  6.93439737875417e-10 6.91001263229595e-10  2.04433134362776e-09 2.03856573874139e-09
-7.89555677838919e+00 3.72394501246312e-04  -2.69312648611433e+01   9.20735180983358e+00 9.20735180983358e+00  1.19442718538262e+01 1.19442718538262e+01  6.49510931285977e-03 6.91203207199824e-03  9.77694755698644e-03 1.00735935772472e-02  4.40236657555177e-06 4.42194545360747e-06  1.14024665658243e-05 1.13955336447469e-05  7.05616255283692e-10 7.03134962025762e-10  2.08022896718296e-09 2.07436212065348e-09
-7.88975437718859e+00 3.74561564552778e-04  -2.69312648611433e+01   9.20735184093889e+00 9.20735184093889e+00  1.19442718967603e+01 1.19442718967603e+01  6.53290609424541e-03 6.95225503818418e-03  9.83384223694567e-03 1.01322145193794e-02  4.45375274889284e-06 4.47356015951134e-06  1.15355606939786e-05 1.15285468493397e-05  7.18006587251201e-10 7.15481723504300e-10  2.11675693811875e-09 2.11078707218561e-09
-7.88395197598799e+00 3.76741238580826e-04  -2.69312648611433e+01   9.20735187240766e+00 9.20735187240766e+00  1.19442719401969e+01 1.19442719401969e+01  6.57092282524494e-03 6.99271207259663e-03  9.89106800236037e-03 1.01911765925412e-02  4.50573872199648e-06 4.52577733270297e-06  1.16702083495938e-05 1.16631126368275e-05  7.30614488429007e-10 7.28045289113078e-10  2.15392632553697e-09 2.14785163122162e-09
-7.87814957478739e+00 3.78933596715623e-04  -2.69312648611433e+01   9.20735190424413e+00 9.20735190424413e+00  1.19442719841419e+01 1.19442719841419e+01  6.60916078580446e-03 7.03340453734159e-03  9.94862677990687e-03 1.02504817818665e-02  4.55833149596097e-06 4.57860400541711e-06  1.18064276660546e-05 1.17992491295696e-05  7.43443779075855e-10 7.40829465676940e-10  2.19174839195785e-09 2.18556702851819e-09
-7.87234717358679e+00 3.81138712769381e-04  -2.69312648611433e+01   9.20735193645258e+00 9.20735193645258e+00  1.19442720286013e+01 1.19442720286013e+01  6.64762126331845e-03 7.07433380245148e-03  1.00065205074734e-02 1.03101320840416e-02  4.61153815360410e-06 4.63204729197146e-06  1.19442369884054e-05 1.19369746614566e-05  7.56498346876599e-10 7.53838127209739e-10  2.23023459868089e-09 2.22394469305073e-09
-7.86654477238619e+00 3.83356660983847e-04  -2.69312648611433e+01   9.20735196903735e+00 9.20735196903735e+00  1.19442720735809e+01 1.19442720735809e+01  6.68630555267304e-03 7.11550124593135e-03  1.00647511342251e-02 1.03701295073719e-02  4.66536586041706e-06 4.68611438972477e-06  1.20836548758213e-05 1.20763077803796e-05  7.69782147416189e-10 7.67075215386648e-10  2.26939660718224e-09 2.26299625340668e-09
-7.86074237118559e+00 3.85587516032799e-04  -2.69312648611433e+01   9.20735200200284e+00 9.20735200200284e+00  1.19442721190870e+01 1.19442721190870e+01  6.72521495628972e-03 7.15690825380523e-03  1.01233206206702e-02 1.04304760718495e-02  4.71982186552941e-06 4.74081258004618e-06  1.22247001041073e-05 1.22172672507276e-05  7.83299206126615e-10 7.80544741484267e-10  2.30924628485448e-09 2.30273354350920e-09
-7.85493996998499e+00 3.87831353024562e-04  -2.69312648611433e+01   9.20735203535349e+00 9.20735203535349e+00  1.19442721651256e+01 1.19442721651256e+01  6.76435078416906e-03 7.19855622016277e-03  1.01822309387254e-02 1.04911738092218e-02  4.77491350268533e-06 4.79614922929571e-06  1.23673916682267e-05 1.23598720559150e-05  7.97053618713009e-10 7.94250786805223e-10  2.34979570626288e-09 2.34316860386983e-09
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3.58739519759880e+00 3.61398161358584e+01  -2.76703123278786e-01   9.04547172266158e-32 9.04547172266158e-32  -9.71566096302337e-32 -9.71566096302337e-32  2.33036419063229e-25 7.44572033394141e-26  -2.47055022834706e-25 -7.91709737421482e-26  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.59319759879940e+00 3.63501234019118e+01  -2.75102229770148e-01   6.30607355489142e-32 6.30607355489142e-32  -6.77329779784927e-32 -6.77329779784927e-32  1.77236468387663e-25 5.62576567556698e-26  -1.87898359148075e-25 -5.98192433888620e-26  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.59900000000000e+00 3.65616545022533e+01  -2.73510598344982e-01   4.44502649473718e-32 4.44502649473718e-32  -4.77436370040458e-32 -4.77436370040458e-32  1.36206416418009e-25 4.29549286643087e-26  -1.44400094265942e-25 -4.56743408750724e-26  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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3.59900000000000e+00 3.65616545022533e+01  2.95292418548816e-24
density.PCC>