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

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

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

 <<< Atom >>>
 AtomSpecies                 53
 max.ocupied.N               5
 total.electron              53.0000
 valence.electron            17.0000

 <ocupied.electrons
 1  2.0000 
 2  2.0000  6.0000 
 3  2.0000  6.0000  10.0000 
 4  2.0000  6.0000  10.0000  0.0000 
 5  2.0000  5.0000  0.0000  0.0000  0.0000 
 ocupied.electrons>

 <<< parameters for solving 1D-differential equations >>>
 grid.xmin                   -8.000
 grid.xmax                    3.800
 grid.num                    11000
 grid.num.output             2000

 <<< SCF >>>
 scf.maxIter                 45
 scf.Mixing.Type             Simple
 scf.Init.Mixing.Weight      0.10000
 scf.Min.Mixing.Weight       0.00100
 scf.Max.Mixing.Weight       0.40000
 scf.Mixing.History          7
 scf.Mixing.StartPulay       4
 scf.criterion               0.00000000000010

 <<< Pseudo potential >>>
 vps.type                    TM
 number.vps                  4
 <pseudo.NandL
  0    4   2   1.0000
  1    4   3   1.5000
  2    5   0   1.9000
  3    5   1   1.9000
 pseudo.NandL>
 Blochl.projector.num        2
 local.type                  Polynomial
 local.part.vps              4
 local.cutoff                1.40000
 local.origin.ratio          3.50000
 log.deri.RadF.calc          ON
 log.deri.MinE               -3.50000
 log.deri.MaxE               2.50000
 log.deri.num                50
 <log.deri.R
  0   3.4000  3.4000
  1   3.3000  3.3000
  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            6.00000

 <<< 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               30.00000
 num.of.partition            1200
 matching.point.ratio        0.67000

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

 SCF=   1  Eeigen=-4840.0326686708931 (Hartree)  NormRD=35614.0725159846843
 SCF=   2  Eeigen=-4837.5313777441852 (Hartree)  NormRD=35577.2894143448284
 SCF=   3  Eeigen=-4988.8154638173964 (Hartree)  NormRD=12088.5389429612733
 SCF=   4  Eeigen=-4843.6881306294745 (Hartree)  NormRD=4118.5164962399176
 SCF=   5  Eeigen=-4491.8744064088660 (Hartree)  NormRD=1244.7456669011765
 SCF=   6  Eeigen=-4453.9434691413062 (Hartree)  NormRD=479.1782945247156
 SCF=   7  Eeigen=-4398.0822619461460 (Hartree)  NormRD=166.6918743523736
 SCF=   8  Eeigen=-4376.8184002326325 (Hartree)  NormRD= 58.2030421909612
 SCF=   9  Eeigen=-4367.3644852016150 (Hartree)  NormRD= 20.3617436595332
 SCF=  10  Eeigen=-4362.7894547109217 (Hartree)  NormRD=  7.1338789656012
 SCF=  11  Eeigen=-4360.4541465999055 (Hartree)  NormRD=  2.5029190233432
 SCF=  12  Eeigen=-4359.2151351876601 (Hartree)  NormRD=  0.8792296275986
 SCF=  13  Eeigen=-4358.5379831702967 (Hartree)  NormRD=  0.3092356497521
 SCF=  14  Eeigen=-4358.1615092360253 (Hartree)  NormRD=  0.1089459844499
 SCF=  15  Eeigen=-4357.9490178722190 (Hartree)  NormRD=  0.0384042985176
 SCF=  16  Eeigen=-4357.8283051946282 (Hartree)  NormRD=  0.0135519156386
 SCF=  17  Eeigen=-4357.7590770684246 (Hartree)  NormRD=  0.0047868003223
 SCF=  18  Eeigen=-4357.7191288897193 (Hartree)  NormRD=  0.0016923202992
 SCF=  19  Eeigen=-4357.6959878474645 (Hartree)  NormRD=  0.0005987992443
 SCF=  20  Eeigen=-4357.6825289901890 (Hartree)  NormRD=  0.0002120360927
 SCF=  21  Eeigen=-4357.6746743853073 (Hartree)  NormRD=  0.0000751340521
 SCF=  22  Eeigen=-4357.6700771834185 (Hartree)  NormRD=  0.0000266398313
 SCF=  23  Eeigen=-4357.6673800809876 (Hartree)  NormRD=  0.0000094506984
 SCF=  24  Eeigen=-4357.6657946809200 (Hartree)  NormRD=  0.0000033543281
 SCF=  25  Eeigen=-4357.6648613356720 (Hartree)  NormRD=  0.0000011910484
 SCF=  26  Eeigen=-4357.6643112213369 (Hartree)  NormRD=  0.0000004230680
 SCF=  27  Eeigen=-4357.6639867058902 (Hartree)  NormRD=  0.0000001503227
 SCF=  28  Eeigen=-4357.6637951605135 (Hartree)  NormRD=  0.0000000534258
 SCF=  29  Eeigen=-4357.6636820612193 (Hartree)  NormRD=  0.0000000189920
 SCF=  30  Eeigen=-4357.6636152712599 (Hartree)  NormRD=  0.0000000067525
 SCF=  31  Eeigen=-4357.6635758301954 (Hartree)  NormRD=  0.0000000024011
 SCF=  32  Eeigen=-4357.6635525435986 (Hartree)  NormRD=  0.0000000008539
 SCF=  33  Eeigen=-4357.6635387993329 (Hartree)  NormRD=  0.0000000003037
 SCF=  34  Eeigen=-4357.6635318752160 (Hartree)  NormRD=  0.0000000001304
 SCF=  35  Eeigen=-4357.6635305092286 (Hartree)  NormRD=  0.0000000001046
 SCF=  36  Eeigen=-4357.6635303500352 (Hartree)  NormRD=  0.0000000001017
 SCF=  37  Eeigen=-4357.6635303336216 (Hartree)  NormRD=  0.0000000001014
 SCF=  38  Eeigen=-4357.6635303220291 (Hartree)  NormRD=  0.0000000001012
 SCF=  39  Eeigen=-4357.6635303104713 (Hartree)  NormRD=  0.0000000001010
 SCF=  40  Eeigen=-4357.6635302989125 (Hartree)  NormRD=  0.0000000001008
 SCF=  41  Eeigen=-4357.6635302873610 (Hartree)  NormRD=  0.0000000001006
 SCF=  42  Eeigen=-4357.6635302758195 (Hartree)  NormRD=  0.0000000001004
 SCF=  43  Eeigen=-4357.6635302642899 (Hartree)  NormRD=  0.0000000001002
 SCF=  44  Eeigen=-4357.6635302527811 (Hartree)  NormRD=  0.0000000001000
 SCF=  45  Eeigen=-4357.6635302412742 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0     -1207.3978013666820    -1207.3978013666820
 n=  2  l=  0      -186.5062589621874     -186.5062589621874
 n=  2  l=  1      -164.2968824425635     -175.2442706765243
 n=  3  l=  0       -37.5805208307059      -37.5805208307059
 n=  3  l=  1       -30.8904907467290      -32.9531060633822
 n=  3  l=  2       -21.9725047846464      -22.4049209832637
 n=  4  l=  0        -6.5685408050033       -6.5685408050033
 n=  4  l=  1        -4.5463977686308       -4.9522715920413
 n=  4  l=  2        -1.8072347299058       -1.8704062449333
 n=  5  l=  0        -0.6378935860575       -0.6378935860575
 n=  5  l=  1        -0.2522714403145       -0.2900915823424


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

 Eeigen =    -4357.6635302412742
 Ekin   =     7553.6704631950888
 EHart  =     2828.6930428407541
 Exc    =     -176.4188998100419
 Eec    =   -17334.7180368753761
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -7128.7734306495749


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons = 27082961.3650434576 27082961.3650434576
<VPS> L=0, dif of log deris for semi local    = 51726.2748730351 51726.2748730351
<VPS> L=1, dif of log deris for all electrons = 5689.5140635692 3307453.7139452202
<VPS> L=1, dif of log deris for semi local    =  980.7332033790 4389.1500934219
<VPS> L=2, dif of log deris for all electrons =  147.6544778932 15278.0949934105
<VPS> L=2, dif of log deris for semi local    =  645.8015784525 7034.9114386854
<VPS> L=3, dif of log deris for all electrons =    1.8721208624    1.3589431869
<VPS> L=3, dif of log deris for semi local    =    1.0920302355    0.5741740459

<project.energies
 8
 0    1.15015930159055e+00   1.15015930159055e+00
 0    1.88404944074285e+00   1.88404944074285e+00
 1    2.49221613890612e+00   2.22184030568352e+00
 1    2.97094090555830e+00   2.82982329829184e+00
 2    3.68858905403261e-01   3.68808486705341e-01
 2    1.68463519683526e+00   1.75673661055456e+00
 3    1.64402656672032e+00   1.64609814498814e+00
 3    4.03559765222347e+00   4.11923450569924e+00
project.energies>

<Pseudo.Potentials
-8.00000000000000e+00 3.35462627902512e-04  -4.24809089668688e+01   5.35891532114601e+00 5.35891532114601e+00  9.84011052852952e+00 9.84011052852952e+00  2.27346173089501e-03 2.42958166143079e-03  6.27708942802504e-03 6.33782131809483e-03  7.46179157901018e-06 7.00440078276590e-06  1.31191655571403e-06 3.39533358607710e-07  9.75024269674091e-10 9.55265985891632e-10  1.21938532368283e-09 1.15862812617471e-09
-7.99409754877439e+00 3.37448534795440e-04  -4.24809089668688e+01   5.35891532962307e+00 5.35891532962307e+00  9.84011054429519e+00 9.84011054429519e+00  2.28692040875250e-03 2.44396455476631e-03  6.31424920231381e-03 6.37534062018171e-03  7.55039924564819e-06 7.08757700114597e-06  1.32749537101646e-06 3.43565267842887e-07  9.92443131663059e-10 9.72331865053328e-10  1.24116970971063e-09 1.17932708153286e-09
-7.98819509754877e+00 3.39446198068541e-04  -4.24809089668688e+01   5.35891533820084e+00 5.35891533820084e+00  9.84011056024830e+00 9.84011056024830e+00  2.30045876071092e-03 2.45843259347629e-03  6.35162895895667e-03 6.41308203300699e-03  7.64005911482181e-06 7.17174092442974e-06  1.34325918240241e-06 3.47645055411149e-07  1.01017318254103e-09 9.89702627047029e-10  1.26334327495780e-09 1.20039582483392e-09
-7.98229264632316e+00 3.41455687318469e-04  -4.24809089668688e+01   5.35891534688051e+00 5.35891534688051e+00  9.84011057639106e+00 9.84011057639106e+00  2.31407725843352e-03 2.47298628161350e-03  6.38923000022865e-03 6.45104687144579e-03  7.73078368126758e-06 7.25690428145442e-06  1.35921018667136e-06 3.51773289860631e-07  1.02821998169155e-09 1.00738371859869e-09  1.28591297210404e-09 1.22184096233282e-09
-7.97639019509755e+00 3.43477072553882e-04  -4.24809089668688e+01   5.35891535566330e+00 5.35891535566330e+00  9.84011059272574e+00 9.84011059272574e+00  2.32777637637570e-03 2.48762612621462e-03  6.42705363611409e-03 6.48923645815710e-03  7.82258558809479e-06 7.34307894033503e-06  1.37535060670946e-06 3.55950546490891e-07  1.04658918787257e-09 1.02538068379492e-09  1.30888587810875e-09 1.24366921837179e-09
-7.97048774387194e+00 3.45510424197887e-04  -4.24809089668688e+01   5.35891536455043e+00 5.35891536455043e+00  9.84011060925459e+00 9.84011060925459e+00  2.34155659180164e-03 2.50235263731797e-03  6.46510118435233e-03 6.52765212362999e-03  7.91547762854745e-06 7.43027691011843e-06  1.39168269179915e-06 3.60177407433106e-07  1.06528656085226e-09 1.04369916568560e-09  1.33226919625677e-09 1.26588743732420e-09
-7.96458529264632e+00 3.47555813090484e-04  -4.24809089668688e+01   5.35891537354314e+00 5.35891537354314e+00  9.84011062597994e+00 9.84011062597994e+00  2.35541838480085e-03 2.51716632798122e-03  6.50337397048359e-03 6.56629520622989e-03  8.00947274778710e-06 7.51851034245672e-06  1.40820871793285e-06 3.64454461731124e-07  1.08431796340974e-09 1.06234490824414e-09  1.35607025866062e-09 1.28850258597213e-09
-7.95868284142071e+00 3.49613310491041e-04  -4.24809089668688e+01   5.35891538264267e+00 5.35891538264267e+00  9.84011064290411e+00 9.84011064290411e+00  2.36936223830495e-03 2.53206771429932e-03  6.54187332789521e-03 6.60516705224523e-03  8.10458404469671e-06 7.60779153330077e-06  1.42493098812991e-06 3.68782305423735e-07  1.10368936292095e-09 1.08132375792116e-09  1.38029652824374e-09 1.31152175539080e-09
-7.95278039019510e+00 3.51682988080777e-04  -4.24809089668688e+01   5.35891539185032e+00 5.35891539185032e+00  9.84011066002946e+00 9.84011066002946e+00  2.38338863810445e-03 2.54705731542247e-03  6.58060059786803e-03 6.64426901593438e-03  8.20082477370623e-06 7.69813292461361e-06  1.44185183275763e-06 3.73161541627397e-07  1.12340683354153e-09 1.10064166578316e-09  1.40495560147048e-09 1.33495216354251e-09
-7.94687793896949e+00 3.53764917965253e-04  -4.24809089668688e+01   5.35891540116734e+00 5.35891540116734e+00  9.84011067735838e+00 9.84011067735838e+00  2.39749807286570e-03 2.56213565357416e-03  6.61955712962314e-03 6.68360245957277e-03  8.29820834663957e-06 7.78954710610440e-06  1.45897360985609e-06 3.77592780620649e-07  1.14347655773870e-09 1.12030468901336e-09  1.43005521026190e-09 1.35880115709700e-09
-7.94097548774387e+00 3.55859172676891e-04  -4.24809089668688e+01   5.35891541059504e+00 5.35891541059504e+00  9.84011069489329e+00 9.84011069489329e+00  2.41169103414794e-03 2.57730325406942e-03  6.65874428036896e-03 6.72316875350040e-03  8.39674833458369e-06 7.88204681698286e-06  1.47629870546667e-06 3.82076639928934e-07  1.16390482866520e-09 1.14031899323749e-09  1.45560322496471e-09 1.38307621425239e-09
-7.93507303651826e+00 3.57965825177497e-04  -4.24809089668688e+01   5.35891542013474e+00 5.35891542013474e+00  9.84011071263662e+00 9.84011071263662e+00  2.42596801642034e-03 2.59256064533309e-03  6.69816341534838e-03 6.76296927616956e-03  8.49645846977974e-06 7.97564494773447e-06  1.49382953396453e-06 3.86613744410671e-07  1.18469805163283e-09 1.16069085396754e-09  1.48160765619400e-09 1.40778494648624e-09
-7.92917058529265e+00 3.60084948860805e-04  -4.24809089668688e+01   5.35891542978777e+00 5.35891542978777e+00  9.84011073059087e+00 9.84011073059087e+00  2.44032951707934e-03 2.60790835891825e-03  6.73781590788647e-03 6.80300541419287e-03  8.59735264753684e-06 8.07035454191703e-06  1.51156853839525e-06 3.91204726344520e-07  1.20586274668665e-09 1.18142665912373e-09  1.50807665805271e-09 1.43293510161450e-09
-7.92326813406703e+00 3.62216617555030e-04  -4.24809089668688e+01   5.35891543955547e+00 5.35891543955547e+00  9.84011074875852e+00 9.84011074875852e+00  2.45477603646590e-03 2.62334692952472e-03  6.77770313943824e-03 6.84327856239156e-03  8.69944492816835e-06 8.16618879797812e-06  1.52951819081502e-06 3.95850225517181e-07  1.22740555001584e-09 1.20253291041684e-09  1.53501852989601e-09 1.45853456546797e-09
-7.91736568284142e+00 3.64360905525447e-04  -4.24809089668688e+01   5.35891544943920e+00 5.35891544943920e+00  9.84011076714211e+00 9.84011076714211e+00  2.46930807788292e-03 2.63887689501770e-03  6.81782649963677e-03 6.88379012384409e-03  8.80274953895132e-06 8.26316107109455e-06  1.54768099263532e-06 4.00550889312835e-07  1.24933321673762e-09 1.22401622607566e-09  1.56244171981295e-09 1.48459136520056e-09
-7.91146323161581e+00 3.66517887476971e-04  -4.24809089668688e+01   5.35891545944035e+00 5.35891545944035e+00  9.84011078574420e+00 9.84011078574420e+00  2.48392614761287e-03 2.65449879644650e-03  6.85818738634167e-03 6.92454150993504e-03  8.90728087610921e-06 8.36128487503346e-06  1.56605947497147e-06 4.05307372803227e-07  1.27165262224096e-09 1.24588334216349e-09  1.59035482630692e-09 1.51111367088588e-09
-7.90556078039020e+00 3.68687638556765e-04  -4.24809089668688e+01   5.35891546956030e+00 5.35891546956030e+00  9.84011080456741e+00 9.84011080456741e+00  2.49863075493532e-03 2.67021317806341e-03  6.89878720568776e-03 6.96553414040423e-03  9.01305350681797e-06 8.46057388403549e-06  1.58465619899538e-06 4.10120338838996e-07  1.29437076519001e-09 1.26814111552073e-09  1.61876660205184e-09 1.53810979908646e-09
-7.89965832916458e+00 3.70870234356855e-04  -4.24809089668688e+01   5.35891547980046e+00 5.35891547980046e+00  9.84011082361431e+00 9.84011082361431e+00  2.51342241214475e-03 2.68602058734262e-03  6.93962737213401e-03 7.00676944339626e-03  9.12008217123618e-06 8.56104193472044e-06  1.60347375629236e-06 4.14990458141990e-07  1.31749476879584e-09 1.29079652501084e-09  1.64768595548258e-09 1.56558821436472e-09
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3.78129264632316e+00 4.38727170034656e+01  -3.87484549892247e-01   3.30332045607979e-26 3.30332045607979e-26  -3.44457983497912e-26 -3.44457983497912e-26  6.55903897761639e-19 8.01165790255780e-20  -6.74434674539124e-19 -8.25203380888498e-20  1.77430426695894e-40 4.66705078880657e-41  -2.86460525852479e-40 -7.70913390763233e-41  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.78719509754877e+00 4.41324393208320e+01  -3.85204177709575e-01   2.45911010582189e-26 2.45911010582189e-26  -2.56426880951579e-26 -2.56426880951579e-26  5.41306346065383e-19 6.52822815028697e-20  -5.56599532394075e-19 -6.72409690044523e-20  1.10079633645635e-40 2.87344010237739e-41  -1.77723038762903e-40 -4.74641032140221e-41  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.79309754877439e+00 4.43936991696472e+01  -3.82937225747041e-01   1.82699098178838e-26 1.82699098178838e-26  -1.90511855107657e-26 -1.90511855107657e-26  4.46120559753505e-19 5.31177389429660e-20  -4.58724563966640e-19 -5.47114540559052e-20  6.82108073651457e-41 1.76696733194064e-41  -1.10126037107202e-40 -2.91871519997683e-41  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.79900000000000e+00 4.46565056519514e+01  -3.80683614859566e-01   1.37165960123171e-26 1.37165960123171e-26  -1.43031593475714e-26 -1.43031593475714e-26  3.70855349816225e-19 4.36089395801059e-20  -3.81332961070972e-19 -4.49173618037857e-20  5.12645113939858e-41 1.32168202460735e-41  -8.27663322294317e-41 -2.18318355348048e-41  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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3.59241420710355e+00 3.63216581682653e+01  2.76585918850930e-30
3.59831665832917e+00 3.65366789345722e+01  2.02251413842504e-30
3.60421910955478e+00 3.67529726033918e+01  1.47639855646988e-30
3.61012156078039e+00 3.69705467101858e+01  1.07587456584688e-30
3.61602401200600e+00 3.71894088350256e+01  7.82639307391810e-31
3.62192646323162e+00 3.74095666028556e+01  5.68327609178329e-31
3.62782891445723e+00 3.76310276837592e+01  4.11973413198750e-31
3.63373136568284e+00 3.78537997932261e+01  2.98103929491106e-31
3.63963381690845e+00 3.80778906924208e+01  2.15323191060344e-31
3.64553626813407e+00 3.83033081884533e+01  1.55250452594567e-31
3.65143871935968e+00 3.85300601346507e+01  1.11735378269273e-31
3.65734117058529e+00 3.87581544308314e+01  8.02709250879248e-32
3.66324362181091e+00 3.89875990235797e+01  5.75615744581333e-32
3.66914607303652e+00 3.92184019065230e+01  4.12009716814822e-32
3.67504852426213e+00 3.94505711206103e+01  2.94360856334501e-32
3.68095097548774e+00 3.96841147543922e+01  2.09915060489298e-32
3.68685342671336e+00 3.99190409443027e+01  1.49415555636032e-32
3.69275587793897e+00 4.01553578749428e+01  1.06152295405930e-32
3.69865832916458e+00 4.03930737793655e+01  7.52735495995883e-33
3.70456078039020e+00 4.06321969393626e+01  5.32754392052993e-33
3.71046323161581e+00 4.08727356857536e+01  3.76341172123119e-33
3.71636568284142e+00 4.11146983986754e+01  2.65337215652010e-33
3.72226813406703e+00 4.13580935078746e+01  1.86713231503056e-33
3.72817058529265e+00 4.16029294930012e+01  1.31130473806955e-33
3.73407303651826e+00 4.18492148839037e+01  9.19142463704627e-34
3.73997548774387e+00 4.20969582609267e+01  6.42988395863788e-34
3.74587793896948e+00 4.23461682552095e+01  4.48914686379486e-34
3.75178039019510e+00 4.25968535489871e+01  3.12791139643682e-34
3.75768284142071e+00 4.28490228758921e+01  2.17507521712677e-34
3.76358529264632e+00 4.31026850212599e+01  1.50942541978597e-34
3.76948774387194e+00 4.33578488224340e+01  1.04535866956994e-34
3.77539019509755e+00 4.36145231690739e+01  7.22472910265608e-35
3.78129264632316e+00 4.38727170034656e+01  4.98284566130268e-35
3.78719509754877e+00 4.41324393208320e+01  3.42939585831353e-35
3.79309754877439e+00 4.43936991696472e+01  2.35358331741229e-35
3.79900000000000e+00 4.46565056519514e+01  1.64220768242193e-35
density.PCC>