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

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

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

 <<< Atom >>>
 AtomSpecies                 83
 max.ocupied.N               6
 total.electron              83.0000
 valence.electron            21.0000

 <ocupied.electrons
 1  2.0000 
 2  2.0000  6.0000 
 3  2.0000  6.0000  10.0000 
 4  2.0000  6.0000  10.0000  14.0000 
 5  2.0000  6.0000  10.0000  0.0000  0.0000 
 6  2.0000  3.0000  0.0000  0.0000  0.0000  0.0000 
 ocupied.electrons>

 <<< parameters for solving 1D-differential equations >>>
 grid.xmin                   -8.000
 grid.xmax                    3.800
 grid.num                    12000
 grid.num.output             2000

 <<< SCF >>>
 scf.maxIter                 65
 scf.Mixing.Type             Simple
 scf.Init.Mixing.Weight      0.10000
 scf.Min.Mixing.Weight       0.00100
 scf.Max.Mixing.Weight       0.30000
 scf.Mixing.History          7
 scf.Mixing.StartPulay       4
 scf.criterion               0.00000000000010

 <<< Pseudo potential >>>
 vps.type                    TM
 number.vps                  5
 <pseudo.NandL
  0    5   1   1.3000
  1    5   2   1.3000
  2    5   3   1.5000
  3    6   0   1.7000
  4    6   1   2.0000
 pseudo.NandL>
 Blochl.projector.num        2
 local.type                  Polynomial
 local.part.vps              5
 local.cutoff                1.50000
 local.origin.ratio          2.50000
 log.deri.RadF.calc          ON
 log.deri.MinE               -3.70000
 log.deri.MaxE               2.30000
 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                   0.01000
 pcc.ratio.origin            6.00000

 <<< Pseudo atomic orbitals >>>
 maxL.pao                    4
 num.pao                     5
 radial.cutoff.pao           11.00000
 height.of.wall              20000.00000
 rising.edge                 0.20000
 search.LowerE               -3.00000
 search.UpperE               7.00000
 num.of.partition            4000
 matching.point.ratio        0.60000

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


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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0     -3287.4447653409725    -3287.4447653409725
 n=  2  l=  0      -590.4672069046676     -590.4672069046676
 n=  2  l=  1      -487.0453063558630     -571.7580611358283
 n=  3  l=  0      -142.3757916145079     -142.3757916145079
 n=  3  l=  1      -114.1752501514900     -133.1579501714590
 n=  3  l=  2       -92.5846306147741      -96.6054491935774
 n=  4  l=  0       -32.5212184490950      -32.5212184490950
 n=  4  l=  1       -23.6605735984179      -28.3498303040361
 n=  4  l=  2       -15.3069528096706      -16.1819433909222
 n=  4  l=  3        -5.3456108289181       -5.5444113143796
 n=  5  l=  0        -5.6489367438189       -5.6489367438189
 n=  5  l=  1        -3.2510272299253       -4.1601812254618
 n=  5  l=  2        -0.9298722157075       -1.0396540938024
 n=  6  l=  0        -0.5170203955470       -0.5170203955470
 n=  6  l=  1        -0.1518657709043       -0.2230013387850


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

 Eeigen =   -13404.6593866745534
 Ekin   =    25140.1074263681148
 EHart  =     8345.7472389796967
 Exc    =     -389.5818512162296
 Eec    =   -54718.9649762192494
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =   -21622.6921620876674


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons = 16261.0845498629 16261.0845498629
<VPS> L=0, dif of log deris for semi local    = 16822.8984804447 16822.8984804447
<VPS> L=1, dif of log deris for all electrons =   45.6905718204  488.6056679506
<VPS> L=1, dif of log deris for semi local    =  177.1666578958   40.9473059350
<VPS> L=2, dif of log deris for all electrons =    4.3877943400  102.1625694273
<VPS> L=2, dif of log deris for semi local    =   50.8973638408  479.1907056209
<VPS> L=3, dif of log deris for all electrons =  194.6317978211 16376.5454978778
<VPS> L=3, dif of log deris for semi local    = 5737.2308420639 10700.7793196348

<project.energies
 8
 0    1.54470543933851e+00   1.54470543933851e+00
 0    3.94467705997175e+00   3.94467705997175e+00
 1    5.60994701130533e-01   6.54105779069918e-01
 1    1.76612778326130e+00   2.54372092774769e+00
 2    1.32149219965830e+00   1.34978103522079e+00
 2    3.07954479469290e+00   3.08783184854477e+00
 3    2.68450074881239e+00   2.83003526336405e+00
 3    1.14011437813089e+01   1.17354397035967e+01
project.energies>

<Pseudo.Potentials
-8.00000000000000e+00 3.35462627902512e-04  -3.50075142765277e+01   3.76945819520931e+00 3.76945819520931e+00  4.76580002477931e+00 4.76580002477931e+00  1.05111432366355e-02 1.04957896744213e-02  1.03351420630754e-02 8.38607206188131e-03  3.11799984067248e-06 3.08249657523287e-06  4.33721980261307e-06 4.20109345471006e-06  1.47113596637888e-10 1.55705813353053e-10  1.53729484284063e-11 3.60156773731193e-11
-7.99409754877439e+00 3.37448534795440e-04  -3.50075142765277e+01   3.76945820695969e+00 3.76945820695969e+00  4.76580006355174e+00 4.76580006355174e+00  1.05733682439789e-02 1.05579238028616e-02  1.03963252551738e-02 8.43571698181030e-03  3.15502565334448e-06 3.11910079405329e-06  4.38872373528546e-06 4.25098091591861e-06  1.49741796351845e-10 1.58487513553826e-10  1.56475976889957e-11 3.66591119835471e-11
-7.98819509754877e+00 3.39446198068541e-04  -3.50075142765277e+01   3.76945821884968e+00 3.76945821884968e+00  4.76580010278487e+00 4.76580010278487e+00  1.06359616181308e-02 1.06204257603434e-02  1.04578706483312e-02 8.48565579798607e-03  3.19249114256037e-06 3.15613968310630e-06  4.44083927150068e-06 4.30146078552561e-06  1.52416949208584e-10 1.61318909193550e-10  1.59271538934275e-11 3.73140419633249e-11
-7.98229264632316e+00 3.41455687318469e-04  -3.50075142765277e+01   3.76945823088095e+00 3.76945823088095e+00  4.76580014248418e+00 4.76580014248418e+00  1.06989255397998e-02 1.06832977243959e-02  1.05197803867857e-02 8.53589025030076e-03  3.23040152942447e-06 3.19361840404832e-06  4.49357367400519e-06 4.35254009834323e-06  1.55139894034778e-10 1.64200888090211e-10  1.62117047140899e-11 3.79806726890567e-11
-7.97639019509755e+00 3.43477072553882e-04  -3.50075142765277e+01   3.76945824305517e+00 3.76945824305517e+00  4.76580018265521e+00 4.76580018265521e+00  1.07622622026042e-02 1.07465418854392e-02  1.05820566274700e-02 8.58642208894744e-03  3.26876209704117e-06 3.23154217982992e-06  4.54693429179053e-06 4.40422597272215e-06  1.57911484642967e-10 1.67134353922892e-10  1.65013393899260e-11 3.86592132067411e-11
-7.97048774387194e+00 3.45510424197887e-04  -3.50075142765277e+01   3.76945825537403e+00 3.76945825537403e+00  4.76580022330355e+00 4.76580022330355e+00  1.08259738131488e-02 1.08101604468610e-02  1.06447015400865e-02 8.63725307448114e-03  3.30757819125121e-06 3.26991629542371e-06  4.60092856111752e-06 4.45652561154363e-06  1.60732590099292e-10 1.70120226515150e-10  1.67961487544376e-11 3.93498762973462e-11
-7.96458529264632e+00 3.47555813090484e-04  -3.50075142765277e+01   3.76945826783926e+00 3.76945826783926e+00  4.76580026443487e+00 4.76580026443487e+00  1.08900625911013e-02 1.08741556250928e-02  1.07077173071827e-02 8.68838497788022e-03  3.34685522137659e-06 3.30874609856083e-06  4.65556400655254e-06 4.50944630322329e-06  1.63604094995999e-10 1.73159442123430e-10  1.70962252641717e-11 4.00528785435343e-11
-7.95868284142071e+00 3.49613310491041e-04  -3.50075142765277e+01   3.76945828045259e+00 3.76945828045259e+00  4.76580030605490e+00 4.76580030605490e+00  1.09545307692697e-02 1.09385296496878e-02  1.07711061242274e-02 8.73981958060811e-03  3.38659866097448e-06 3.34803700047624e-06  4.71084824201623e-06 4.56299542272687e-06  1.66526899728827e-10 1.76252953730655e-10  1.74016630277321e-11 4.07684403975957e-11
-7.95278039019510e+00 3.51682988080777e-04  -3.50075142765277e+01   3.76945829321579e+00 3.76945829321579e+00  4.76580034816944e+00 4.76580034816944e+00  1.10193805936806e-02 1.10032847633981e-02  1.08348701996871e-02 8.79155867467528e-03  3.42681404859999e-06 3.38779447666279e-06  4.76678897184456e-06 4.61718043259802e-06  1.69501920779336e-10 1.79401731345047e-10  1.77125578352944e-11 4.14967862505897e-11
-7.94687793896949e+00 3.53764917965253e-04  -3.50075142765277e+01   3.76945830613062e+00 3.76945830613062e+00  4.76580039078437e+00 4.76580039078437e+00  1.10846143236569e-02 1.10684232222529e-02  1.08990117551033e-02 8.84360406270195e-03  3.46750698857801e-06 3.42802406763428e-06  4.82339399186253e-06 4.67200888399834e-06  1.72530091002298e-10 1.82606762304294e-10  1.80290071886700e-11 4.22381445027263e-11
-7.94097548774387e+00 3.55859172676891e-04  -3.50075142765277e+01   3.76945831919889e+00 3.76945831919889e+00  4.76580043390562e+00 4.76580043390562e+00  1.11502342318966e-02 1.11339472956374e-02  1.09635330251694e-02 8.89595755798062e-03  3.50868315178423e-06 3.46873137969763e-06  4.88067119047061e-06 4.72748841775967e-06  1.75612359918204e-10 1.85869051585144e-10  1.83511103318866e-11 4.29927476349924e-11
-7.93507303651826e+00 3.57965825177497e-04  -3.50075142765277e+01   3.76945833242242e+00 3.76945833242242e+00  4.76580047753921e+00 4.76580047753921e+00  1.12162426045525e-02 1.11998592663716e-02  1.10284362578088e-02 8.94862098453944e-03  3.55034827643539e-06 3.50992208573408e-06  4.93862854974408e-06 4.78362676544898e-06  1.78749694011002e-10 1.89189622118534e-10  1.86789682823177e-11 4.37608322820697e-11
-7.92917058529265e+00 3.60084948860805e-04  -3.50075142765277e+01   3.76945834580305e+00 3.76945834580305e+00  4.76580052169121e+00 4.76580052169121e+00  1.12826417413110e-02 1.12661614307898e-02  1.10937237142535e-02 9.00159617720578e-03  3.59250816888902e-06 3.55160192598986e-06  4.99727414654547e-06 4.84043175044591e-06  1.81943077031168e-10 1.92569515110361e-10  1.90126838623846e-11 4.45426393065666e-11
-7.92326813406703e+00 3.62216617555030e-04  -3.50075142765277e+01   3.76945835934266e+00 3.76945835934266e+00  4.76580056636777e+00 4.76580056636777e+00  1.13494339554729e-02 1.13328560988208e-02  1.11593976691224e-02 9.05488498167013e-03  3.63516870445257e-06 3.59377670887606e-06  5.05661615365014e-06 4.89791128903297e-06  1.85193510304169e-10 1.96009790367952e-10  1.93523617318112e-11 4.53384138745379e-11
-7.91736568284142e+00 3.64360905525447e-04  -3.50075142765277e+01   3.76945837304312e+00 3.76945837304312e+00  4.76580061157514e+00 4.76580061157514e+00  1.14166215740338e-02 1.13999455940683e-02  1.12254604105012e-02 9.10848925455049e-03  3.67833582820215e-06 3.63645231177816e-06  5.11666284088526e-06 4.95607339149888e-06  1.88502013044452e-10 1.99511526632408e-10  1.96981084204554e-11 4.61484055324063e-11
-7.91146323161581e+00 3.66517887476971e-04  -3.50075142765277e+01   3.76945838690634e+00 3.76945838690634e+00  4.76580065731960e+00 4.76580065731960e+00  1.14842069377651e-02 1.14674322538920e-02  1.12919142400213e-02 9.16241086345695e-03  3.72201555581110e-06 3.67963468187502e-06  5.17742257628235e-06 5.01492616325486e-06  1.91869622675047e-10 2.03075821916850e-10  2.00500323617358e-11 4.69728682852126e-11
-7.90556078039020e+00 3.68687638556765e-04  -3.50075142765277e+01   3.76945840093426e+00 3.76945840093426e+00  4.76580070360754e+00 4.76580070360754e+00  1.15521924012956e-02 1.15353184294887e-02  1.13587614729409e-02 9.21665168705694e-03  3.76621397438829e-06 3.72332983696775e-06  5.23890382724345e-06 5.07447780596421e-06  1.95297395152854e-10 2.06703793850722e-10  2.04082439266424e-11 4.78120606762846e-11
-7.89965832916458e+00 3.70870234356855e-04  -3.50075142765277e+01   3.76945841512884e+00 3.76945841512884e+00  4.76580075044539e+00 4.76580075044539e+00  1.16205803331936e-02 1.16036064859744e-02  1.14260044382250e-02 9.27121361514064e-03  3.81093724332641e-06 3.76754386631828e-06  5.30111516172115e-06 5.13473661868539e-06  1.98786405299777e-10 2.10396580030258e-10  2.07728554583722e-11 4.86662458683378e-11
-7.89375587793897e+00 3.73065750916766e-04  -3.50075142765277e+01   3.76945842949205e+00 3.76945842949205e+00  4.76580079783971e+00 4.76580079783971e+00  1.16893731160493e-02 1.16722988024670e-02  1.14936454786269e-02 9.32609854868684e-03  3.85619159516037e-06 3.81228293149803e-06  5.36406524941268e-06 5.19571099902859e-06  2.02337747139750e-10 2.14155338375183e-10  2.11439813075780e-11 4.95356917260075e-11
-7.88785342671336e+00 3.75274264726168e-04  -3.50075142765277e+01   3.76945844402588e+00 3.76945844402588e+00  4.76580084579708e+00 4.76580084579708e+00  1.17585731465580e-02 1.17413977721686e-02  1.15616869507698e-02 9.38130839992915e-03  3.90198333643577e-06 3.85755326724647e-06  5.42776286296810e-06 5.25740944432599e-06  2.05952534241785e-10 2.17981247491813e-10  2.15217378682285e-11 5.04206708998689e-11
-7.88195097548774e+00 3.77495852727544e-04  -3.50075142765277e+01   3.76945845873238e+00 3.76945845873238e+00  4.76580089432419e+00 4.76580089432419e+00  1.18281828356034e-02 1.18109058024495e-02  1.16301312252288e-02 9.43684509242286e-03  3.94831884858794e-06 3.90336118234014e-06  5.49221687921298e-06 5.31984055281613e-06  2.09631900069165e-10 2.21875507042627e-10  2.19062436141444e-11 5.13214609119518e-11
-7.87604852426213e+00 3.79730592318868e-04  -3.50075142765277e+01   3.76945847361359e+00 3.76945847361359e+00  4.76580094342781e+00 4.76580094342781e+00  1.18982046083417e-02 1.18808253149316e-02  1.16989806866137e-02 9.49271056111166e-03  3.99520458883106e-06 3.94971306047170e-06  5.55743628038537e-06 5.38301302484200e-06  2.13376998334854e-10 2.25839338122437e-10  2.22976191361546e-11 5.22383442427805e-11
-7.87014607303652e+00 3.81978561356304e-04  -3.50075142765277e+01   3.76945848867158e+00 3.76945848867158e+00  4.76580099311478e+00 4.76580099311478e+00  1.19686409042862e-02 1.19511587455731e-02  1.17682377336520e-02 9.54890675239538e-03  4.04264709105819e-06 3.99661536113962e-06  5.62343015538771e-06 5.44693566406376e-06  2.17189003363280e-10 2.29873983641305e-10  2.26959871799451e-11 5.31716084199885e-11
-7.86424362181091e+00 3.84239838156917e-04  -3.50075142765277e+01   3.76945850390845e+00 3.76945850390845e+00  4.76580104339203e+00 4.76580104339203e+00  1.20394941773919e-02 1.20219085447530e-02  1.18379047792724e-02 9.60543562419762e-03  4.09065296675171e-06 4.04407462054839e-06  5.69020770105342e-06 5.51161737868549e-06  2.21069110458552e-10 2.33980708714262e-10  2.31014726845483e-11 5.41215461084800e-11
-7.85834117058529e+00 3.86514501501398e-04  -3.50075142765277e+01   3.76945851932633e+00 3.76945851932633e+00  4.76580109426656e+00 4.76580109426656e+00  1.21107668961417e-02 1.20930771773571e-02  1.19079842506890e-02 9.66229914603414e-03  4.13922890590476e-06 4.09209745251934e-06  5.75777822342862e-06 5.57706718269678e-06  2.25018536279292e-10 2.38160801058024e-10  2.35142028215699e-11 5.50884552022431e-11
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3.78719509754877e+00 4.41324393208320e+01  -4.75840454857386e-01   4.22600012117681e-24 4.22600012117681e-24  -4.41620398960284e-24 -4.41620398960284e-24  1.14573545952393e-51 1.50671059047422e-57  -1.36082342299055e-51 -1.83994811883357e-57  6.33914485137505e-31 2.52547248273048e-32  -7.26589957133301e-31 -2.93897520614098e-32  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.79309754877439e+00 4.43936991696472e+01  -4.73040102382673e-01   3.22441014476066e-24 3.22441014476066e-24  -3.36953486562118e-24 -3.36953486562118e-24  6.07594956304668e-52 7.40484412994402e-58  -7.21658366066689e-52 -9.04256727915821e-58  4.44631240874640e-31 1.73821109995054e-32  -5.09634502892559e-31 -2.02281399492116e-32  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.79900000000000e+00 4.46565056519514e+01  -4.70256230167043e-01   2.48556881418905e-24 2.48556881418905e-24  -2.59743998427651e-24 -2.59743998427651e-24  4.03414613290079e-52 4.67270551438700e-58  -4.79147454502341e-52 -5.70616505330122e-58  3.55411700435555e-31 1.37250779657115e-32  -4.07371556355849e-31 -1.59723345908910e-32  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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3.50387743871936e+00 3.32441043540299e+01  2.28278699670298e-24
3.50977988994497e+00 3.34409062940811e+01  1.81813435263999e-24
3.51568234117059e+00 3.36388732829240e+01  1.44626529491906e-24
3.52158479239620e+00 3.38380122175368e+01  1.14902158115172e-24
3.52748724362181e+00 3.40383300357270e+01  9.11724104748207e-25
3.53338969484742e+00 3.42398337163735e+01  7.22521048095596e-25
3.53929214607304e+00 3.44425302796694e+01  5.71855300544675e-25
3.54519459729865e+00 3.46464267873668e+01  4.52029865495673e-25
3.55109704852426e+00 3.48515303430223e+01  3.56853672261770e-25
3.55699949974988e+00 3.50578480922454e+01  2.81353282921133e-25
3.56290195097549e+00 3.52653872229466e+01  2.21538532933046e-25
3.56880440220110e+00 3.54741549655882e+01  1.74212259348926e-25
3.57470685342671e+00 3.56841585934362e+01  1.36816022246213e-25
3.58060930465233e+00 3.58954054228137e+01  1.07305172338184e-25
3.58651175587794e+00 3.61079028133557e+01  8.40478147081598e-26
3.59241420710355e+00 3.63216581682653e+01  6.57432050987038e-26
3.59831665832917e+00 3.65366789345722e+01  5.13559281609878e-26
3.60421910955478e+00 3.67529726033918e+01  4.00628759369418e-26
3.61012156078039e+00 3.69705467101858e+01  3.12105943541628e-26
3.61602401200600e+00 3.71894088350256e+01  2.42810163985647e-26
3.62192646323162e+00 3.74095666028556e+01  1.88639701569184e-26
3.62782891445723e+00 3.76310276837592e+01  1.46351522232908e-26
3.63373136568284e+00 3.78537997932261e+01  1.13385041056359e-26
3.63963381690845e+00 3.80778906924208e+01  8.77213088533209e-27
3.64553626813407e+00 3.83033081884533e+01  6.77706570716743e-27
3.65143871935968e+00 3.85300601346507e+01  5.22831744986608e-27
3.65734117058529e+00 3.87581544308314e+01  4.02774758329600e-27
3.66324362181091e+00 3.89875990235797e+01  3.09841045152210e-27
3.66914607303652e+00 3.92184019065230e+01  2.38006269133867e-27
3.67504852426213e+00 3.94505711206103e+01  1.82560535619575e-27
3.68095097548774e+00 3.96841147543922e+01  1.39826906010231e-27
3.68685342671336e+00 3.99190409443027e+01  1.06939018047388e-27
3.69275587793897e+00 4.01553578749428e+01  8.16656559592700e-28
3.69865832916458e+00 4.03930737793655e+01  6.22725601327681e-28
3.70456078039020e+00 4.06321969393626e+01  4.74137308684592e-28
3.71046323161581e+00 4.08727356857536e+01  3.60460576260292e-28
3.71636568284142e+00 4.11146983986754e+01  2.73623677638358e-28
3.72226813406703e+00 4.13580935078746e+01  2.07389990493864e-28
3.72817058529265e+00 4.16029294930012e+01  1.56948069738721e-28
3.73407303651826e+00 4.18492148839037e+01  1.18591613076487e-28
3.73997548774387e+00 4.20969582609267e+01  8.94699863758030e-29
3.74587793896948e+00 4.23461682552095e+01  6.73940494804781e-29
3.75178039019510e+00 4.25968535489871e+01  5.06852566724708e-29
3.75768284142071e+00 4.28490228758921e+01  3.80585688054359e-29
3.76358529264632e+00 4.31026850212599e+01  2.85317423758452e-29
3.76948774387194e+00 4.33578488224340e+01  2.13551635306879e-29
3.77539019509755e+00 4.36145231690739e+01  1.59576592604751e-29
3.78129264632316e+00 4.38727170034656e+01  1.19047135937673e-29
3.78719509754877e+00 4.41324393208320e+01  8.86626026520790e-30
3.79309754877439e+00 4.43936991696472e+01  6.58615675092115e-30
3.79900000000000e+00 4.46565056519514e+01  4.96056081674660e-30
density.PCC>