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

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

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

 <<< Atom >>>
 AtomSpecies                 82
 max.ocupied.N               6
 total.electron              82.0000
 valence.electron            20.0000

 <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  2.0000  0.0000  0.0000  0.0000  0.0000 
 ocupied.electrons>

 <<< parameters for solving 1D-differential equations >>>
 grid.xmin                   -8.000
 grid.xmax                    3.800
 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     -3166.6220813425707    -3166.6220813425707
 n=  2  l=  0      -563.0121560891091     -563.0121560891091
 n=  2  l=  1      -465.0416420181255     -543.1321203740804
 n=  3  l=  0      -136.7573504664111     -136.7573504664111
 n=  3  l=  1      -110.0545190710086     -127.1865062520608
 n=  3  l=  2       -88.6355721663066      -92.2154632299560
 n=  4  l=  0       -30.4176214060972      -30.4176214060972
 n=  4  l=  1       -22.0303213950246      -26.3242365165941
 n=  4  l=  2       -14.0183989431554      -14.8242781384576
 n=  4  l=  3        -4.9648629674534       -5.1601838108169
 n=  5  l=  0        -5.1343461715965       -5.1343461715965
 n=  5  l=  1        -2.8896422511692       -3.7104341170571
 n=  5  l=  2        -0.7280430242558       -0.8238142970473
 n=  6  l=  0        -0.4349315710502       -0.4349315710502
 n=  6  l=  1        -0.1228198362342       -0.1764539037925


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

 Eeigen =   -12833.2676902628427
 Ekin   =    23983.2363059776617
 EHart  =     8095.9531644692042
 Exc    =     -267.1332685980817
 Eec    =   -52667.1355472220166
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =   -20855.0793453732331


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    5.0835502921    5.0835502921
<VPS> L=0, dif of log deris for semi local    =  184.5388119616  184.5388119616
<VPS> L=1, dif of log deris for all electrons = 14475.8753557710 29203.8637667623
<VPS> L=1, dif of log deris for semi local    =    9.2939204085 21847.5617619710
<VPS> L=2, dif of log deris for all electrons =  201.7962676262 409331.1631146744
<VPS> L=2, dif of log deris for semi local    =    5.4922985490 827987.3100207091
<VPS> L=3, dif of log deris for all electrons =    0.0193018566    0.0287520849
<VPS> L=3, dif of log deris for semi local    =    1.3191848973    0.6199063151

<project.energies
 8
 0    1.68100062006203e+00   1.68100062006203e+00
 0    5.18563595666290e+00   5.18563595666290e+00
 1    5.73317536850919e-01   6.31011629708591e-01
 1    1.69693514287094e+00   2.23194422871138e+00
 2    1.38343004732917e+00   1.38420518395133e+00
 2    3.19378285707680e+00   3.14456022061308e+00
 3    2.59940728156701e+00   2.74314231611477e+00
 3    1.06475430066336e+01   1.10250218515168e+01
project.energies>

<Pseudo.Potentials
-8.00000000000000e+00 3.35462627902512e-04  -3.33404897871692e+01   4.32872592168000e+00 4.32872592168000e+00  4.49925542652581e+00 4.49925542652581e+00  1.00370886345223e-02 1.06335920675817e-02  1.11388356983289e-02 1.01715486868705e-02  2.96635739772427e-06 3.01725538886462e-06  4.56581115952135e-06 4.61408421049972e-06  9.13014738727985e-11 1.11355397731773e-10  -3.37247863817959e-11 -1.15902102570802e-11
-7.99409754877439e+00 3.37448534795440e-04  -3.33404897871692e+01   4.32872591938389e+00 4.32872591938389e+00  4.49925542241430e+00 4.49925542241430e+00  1.00965072395649e-02 1.06965419075947e-02  1.12047765350908e-02 1.02317632668659e-02  3.00158245691753e-06 3.05308485371783e-06  4.62002949463037e-06 4.66887577981671e-06  9.29325793702342e-11 1.13344767702966e-10  -3.43272818464309e-11 -1.17972705116995e-11
-7.98819509754877e+00 3.39446198068541e-04  -3.33404897871692e+01   4.32872591706100e+00 4.32872591706100e+00  4.49925541825553e+00 4.49925541825553e+00  1.01562775969945e-02 1.07598644044156e-02  1.12711077351239e-02 1.02923343110678e-02  3.03722580845667e-06 3.08933978813195e-06  4.67489166434569e-06 4.72431799078290e-06  9.45928246430502e-11 1.15369677863890e-10  -3.49405409331708e-11 -1.20080299236852e-11
-7.98229264632316e+00 3.41455687318469e-04  -3.33404897871692e+01   4.32872591471104e+00 4.32872591471104e+00  4.49925541404893e+00 4.49925541404893e+00  1.02164017891498e-02 1.08235617641327e-02  1.13378316093378e-02 1.03532639297035e-02  3.07329241949957e-06 3.12602524449291e-06  4.73040531410353e-06 4.78041856966641e-06  9.62827302744565e-11 1.17430763141488e-10  -3.55647559349133e-11 -1.22225545791084e-11
-7.97639019509755e+00 3.43477072553882e-04  -3.33404897871692e+01   4.32872591233366e+00 4.32872591233366e+00  4.49925540979395e+00 4.49925540979395e+00  1.02768819106968e-02 1.08876362058938e-02  1.14049504823223e-02 1.04145542454924e-02  3.10978731618829e-06 3.16314633518286e-06  4.78657818012833e-06 4.83718533448349e-06  9.80028261478909e-11 1.19528669805692e-10  -3.62001225798864e-11 -1.24409117446827e-11
-7.97048774387194e+00 3.45510424197887e-04  -3.33404897871692e+01   4.32872590992856e+00 4.32872590992856e+00  4.49925540548999e+00 4.49925540548999e+00  1.03377200687018e-02 1.09520899619840e-02  1.14724666924287e-02 1.04762073937205e-02  3.14671558434954e-06 3.20070823329269e-06  4.84341809051099e-06 4.89462619608804e-06  9.97536516131788e-11 1.21664055672064e-10  -3.68468400930155e-11 -1.26631698888589e-11
-7.96458529264632e+00 3.47555813090484e-04  -3.33404897871692e+01   4.32872590749540e+00 4.32872590749540e+00  4.49925540113651e+00 4.49925540113651e+00  1.03989183827043e-02 1.10169252779032e-02  1.15403825918509e-02 1.05382255223141e-02  3.18408237020339e-06 3.23871617334290e-06  4.90093296629966e-06 4.95274915927404e-06  1.01535755655639e-10 1.23837590308063e-10  -3.75051112583983e-11 -1.28893987032920e-11
-7.95868284142071e+00 3.49613310491041e-04  -3.33404897871692e+01   4.32872590503385e+00 4.32872590503385e+00  4.49925539673289e+00 4.49925539673289e+00  1.04604789847916e-02 1.10821444124440e-02  1.16087005467076e-02 1.06006107919149e-02  3.22189288108045e-06 3.27717545201306e-06  4.95913082260359e-06 5.01156232389098e-06  1.03349697068227e-10 1.26049955242984e-10  -3.81751424828875e-11 -1.31196691246992e-11
-7.95278039019510e+00 3.51682988080777e-04  -3.33404897871692e+01   4.32872590254358e+00 4.32872590254358e+00  4.49925539227856e+00 4.49925539227856e+00  1.05224040196726e-02 1.11477496377713e-02  1.16774229371245e-02 1.06633653759552e-02  3.26015238614755e-06 3.31609142887997e-06  5.01801976971020e-06 5.07107388597279e-06  1.05196044626749e-10 1.28301844181670e-10  -3.88571438608106e-11 -1.33540533570937e-11
-7.94687793896949e+00 3.53764917965253e-04  -3.33404897871692e+01   4.32872590002424e+00 4.32872590002424e+00  4.49925538777292e+00 4.49925538777292e+00  1.05846956447526e-02 1.12137432395005e-02  1.17465521573173e-02 1.07264914607339e-02  3.29886621714202e-06 3.35546952716453e-06  5.07760801421513e-06 5.13129213887988e-06  1.07075377268203e-10 1.30593963222014e-10  -3.95513292398489e-11 -1.35926248944357e-11
-7.94097548774387e+00 3.55859172676891e-04  -3.33404897871692e+01   4.32872589747550e+00 4.32872589747550e+00  4.49925538321537e+00 4.49925538321537e+00  1.06473560302086e-02 1.12801275167776e-02  1.18160906156755e-02 1.07899912454922e-02  3.33803976911471e-06 3.39531523448749e-06  5.13790386016606e-06 5.19222547445492e-06  1.08988284272309e-10 1.32927031076368e-10  -4.02579162880902e-11 -1.38354585436758e-11
-7.93507303651826e+00 3.57965825177497e-04  -3.33404897871692e+01   4.32872589489699e+00 4.32872589489699e+00  4.49925537860528e+00 4.49925537860528e+00  1.07103873590646e-02 1.13469047823594e-02  1.18860407348455e-02 1.08538669424906e-02  3.37767850118184e-06 3.43563410363420e-06  5.19891571021978e-06 5.25388238419225e-06  1.10935365446284e-10 1.35301779296897e-10  -4.09771265622813e-11 -1.40826304482077e-11
-7.92917058529265e+00 3.60084948860805e-04  -3.33404897871692e+01   4.32872589228838e+00 4.32872589228838e+00  4.49925537394203e+00 4.49925537394203e+00  1.07737918272681e-02 1.14140773626937e-02  1.19564049518157e-02 1.09181207770859e-02  3.41778793728574e-06 3.47643175332846e-06  5.26065206681326e-06 5.31627146042133e-06  1.12917231312913e-10 1.37718952504972e-10  -4.17091855773004e-11 -1.43342181117454e-11
-7.92326813406703e+00 3.62216617555030e-04  -3.33404897871692e+01   4.32872588964930e+00 4.32872588964930e+00  4.49925536922501e+00 4.49925536922501e+00  1.08375716437663e-02 1.14816475980008e-02  1.20271857180012e-02 1.09827549878084e-02  3.45837366696466e-06 3.51771386901548e-06  5.32312153334847e-06 5.37940139750405e-06  1.14934503301985e-10 1.40179308624639e-10  -4.24543228768652e-11 -1.45903004226277e-11
-7.91736568284142e+00 3.64360905525447e-04  -3.33404897871692e+01   4.32872588697940e+00 4.32872588697940e+00  4.49925536445357e+00 4.49925536445357e+00  1.09017290305829e-02 1.15496178423544e-02  1.20983854993290e-02 1.10477718264404e-02  3.49944134613171e-06 3.55948620365418e-06  5.38633281539135e-06 5.44328099304635e-06  1.16987813945143e-10 1.42683619120277e-10  -4.32127721055160e-11 -1.48509576785543e-11
-7.91146323161581e+00 3.66517887476971e-04  -3.33404897871692e+01   4.32872588427830e+00 4.32872588427830e+00  4.49925535962706e+00 4.49925535962706e+00  1.09662662228959e-02 1.16179904637644e-02  1.21700067763242e-02 1.11131735580943e-02  3.54099669786308e-06 3.60175457851895e-06  5.45029472188496e-06 5.50791914912427e-06  1.19077807074224e-10 1.45232669238495e-10  -4.39847710818693e-11 -1.51162716117670e-11
-7.90556078039020e+00 3.68687638556765e-04  -3.33404897871692e+01   4.32872588154564e+00 4.32872588154564e+00  4.49925535474485e+00 4.49925535474485e+00  1.10311854691154e-02 1.16867678442588e-02  1.22420520441962e-02 1.11789624612915e-02  3.58304551319550e-06 3.64452488401086e-06  5.51501616637707e-06 5.57332487352445e-06  1.21205138023130e-10 1.47827258254354e-10  -4.47705618731942e-11 -1.53863254146750e-11
-7.89965832916458e+00 3.70870234356855e-04  -3.33404897871692e+01   4.32872587878105e+00 4.32872587878105e+00  4.49925534980628e+00 4.49925534980628e+00  1.10964890309617e-02 1.17559523799667e-02  1.23145238129259e-02 1.12451408280421e-02  3.62559365193339e-06 3.68780308047851e-06  5.58050616826237e-06 5.63950728099952e-06  1.23370473833324e-10 1.50468199721985e-10  -4.55703908713099e-11 -1.56612037659380e-11
-7.89375587793897e+00 3.73065750916766e-04  -3.33404897871692e+01   4.32872587598415e+00 4.32872587598415e+00  4.49925534481066e+00 4.49925534481066e+00  1.11621791835441e-02 1.18255464812023e-02  1.23874246073527e-02 1.13117109639242e-02  3.66864704346534e-06 3.73159519904867e-06  5.64677385403927e-06 5.70647559453814e-06  1.25574493462966e-10 1.53156321729677e-10  -4.63845088698509e-11 -1.59409928570330e-11
-7.88785342671336e+00 3.75274264726168e-04  -3.33404897871692e+01   4.32872587315455e+00 4.32872587315455e+00  4.49925533975734e+00 4.49925533975734e+00  1.12282582154406e-02 1.18955525725484e-02  1.24607569672628e-02 1.13786751881649e-02  3.71221168759047e-06 3.77590734246674e-06  5.71382845858185e-06 5.77423914665046e-06  1.27817887999824e-10 1.55892467159544e-10  -4.72131711428991e-11 -1.62257804192592e-11
-7.88195097548774e+00 3.77495852727544e-04  -3.33404897871692e+01   4.32872587029186e+00 4.32872587029186e+00  4.49925533464563e+00 4.49925533464563e+00  1.12947284287770e-02 1.19659730929407e-02  1.25345234474777e-02 1.14460358337205e-02  3.75629365535456e-06 3.82074568594721e-06  5.78167932642674e-06 5.84280738066856e-06  1.30101360877963e-10 1.58677493951801e-10  -4.80566375250305e-11 -1.65156557512718e-11
-7.87604852426213e+00 3.79730592318868e-04  -3.33404897871692e+01   4.32872586739570e+00 4.32872586739570e+00  4.49925532947484e+00 4.49925532947484e+00  1.13615921393076e-02 1.20368104957535e-02  1.26087266179431e-02 1.15137952473581e-02  3.80089908989604e-06 3.86611647803423e-06  5.85033591307537e-06 5.91218985206243e-06  1.32425628098306e-10 1.61512275373792e-10  -4.89151724927898e-11 -1.68107097470616e-11
-7.87014607303652e+00 3.81978561356304e-04  -3.33404897871692e+01   4.32872586446568e+00 4.32872586446568e+00  4.49925532424428e+00 4.49925532424428e+00  1.14288516764957e-02 1.21080672488844e-02  1.26833690638183e-02 1.15819557897373e-02  3.84603420730212e-06 3.91202604147239e-06  5.91980778631163e-06 5.98239622977169e-06  1.34791418453146e-10 1.64397700293797e-10  -4.97890452476180e-11 -1.71110349244721e-11
-7.86424362181091e+00 3.84239838156917e-04  -3.33404897871692e+01   4.32872586150138e+00 4.32872586150138e+00  4.49925531895324e+00 4.49925531895324e+00  1.14965093835948e-02 1.21797458348408e-02  1.27584533855666e-02 1.16505198354923e-02  3.89170529747502e-06 3.95848077408780e-06  5.99010462753522e-06 6.05343629755288e-06  1.37199473754667e-10 1.67334673459750e-10  -5.06785298002629e-11 -1.74167254542016e-11
-7.85834117058529e+00 3.86514501501398e-04  -3.33404897871692e+01   4.32872585850241e+00 4.32872585850241e+00  4.49925531360099e+00 4.49925531360099e+00  1.15645676177298e-02 1.22518487508260e-02  1.28339821990456e-02 1.17194897733149e-02  3.93791872500850e-06 4.00548714967969e-06  6.06123623311079e-06 6.12531995534296e-06  1.39650549067531e-10 1.70324115782919e-10  -5.15839050567028e-11 -1.77278771893421e-11
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3.78129264632316e+00 4.38727170034656e+01  -4.55864176335951e-01   1.91725786523066e-22 1.91725786523066e-22  -1.99635188781634e-22 -1.99635188781634e-22  7.34379192796136e-49 1.78394023540461e-54  -8.64477126853826e-49 -2.16697065491731e-54  5.55856157881173e-28 2.35837669353223e-29  -6.28722468431946e-28 -2.70436365674883e-29  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.78719509754877e+00 4.41324393208320e+01  -4.53181385578463e-01   1.49674232618494e-22 1.49674232618494e-22  -1.55848870062653e-22 -1.55848870062653e-22  4.04452000277093e-49 9.13472935021030e-55  -4.76102205397542e-49 -1.10960522483202e-54  4.06023694131470e-28 1.69092608605647e-29  -4.59248827076408e-28 -1.93899491483659e-29  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.79309754877439e+00 4.43936991696472e+01  -4.50514383221594e-01   1.16610829009897e-22 1.16610829009897e-22  -1.21421488126252e-22 -1.21421488126252e-22  2.21802359469496e-49 4.65554898188536e-55  -2.61095525519399e-49 -5.65514556062100e-55  2.95872538399826e-28 1.20933920570466e-29  -3.34658185878223e-28 -1.38675680985773e-29  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.79900000000000e+00 4.46565056519514e+01  -4.47863076349565e-01   9.17430192445262e-23 9.17430192445262e-23  -9.55277936751281e-23 -9.55277936751281e-23  1.50584011533040e-49 3.01019865266453e-55  -1.77260590428759e-49 -3.65652143021908e-55  2.18071477132466e-28 8.74997117692553e-30  -2.46658324246218e-28 -1.00336494771426e-29  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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3.58060930465233e+00 3.58954054228137e+01  4.04333526525316e-24
3.58651175587794e+00 3.61079028133557e+01  3.24084021587055e-24
3.59241420710355e+00 3.63216581682653e+01  2.59449806262719e-24
3.59831665832917e+00 3.65366789345722e+01  2.07454974928290e-24
3.60421910955478e+00 3.67529726033918e+01  1.65678448431434e-24
3.61012156078039e+00 3.69705467101858e+01  1.32152905917501e-24
3.61602401200600e+00 3.71894088350256e+01  1.05281679604208e-24
3.62192646323162e+00 3.74095666028556e+01  8.37705022015225e-25
3.62782891445723e+00 3.76310276837592e+01  6.65715210904500e-25
3.63373136568284e+00 3.78537997932261e+01  5.28374306722812e-25
3.63963381690845e+00 3.80778906924208e+01  4.18839406972545e-25
3.64553626813407e+00 3.83033081884533e+01  3.31591036135778e-25
3.65143871935968e+00 3.85300601346507e+01  2.62182787570598e-25
3.65734117058529e+00 3.87581544308314e+01  2.07037230731135e-25
3.66324362181091e+00 3.89875990235797e+01  1.63279744636677e-25
3.66914607303652e+00 3.92184019065230e+01  1.28603401312670e-25
3.67504852426213e+00 3.94505711206103e+01  1.01159237822886e-25
3.68095097548774e+00 3.96841147543922e+01  7.94672607873738e-26
3.68685342671336e+00 3.99190409443027e+01  6.23443595505377e-26
3.69275587793897e+00 4.01553578749428e+01  4.88459913557689e-26
3.69865832916458e+00 4.03930737793655e+01  3.82190692338027e-26
3.70456078039020e+00 4.06321969393626e+01  2.98639505604980e-26
3.71046323161581e+00 4.08727356857536e+01  2.33038089443460e-26
3.71636568284142e+00 4.11146983986754e+01  1.81599882221552e-26
3.72226813406703e+00 4.13580935078746e+01  1.41321967184100e-26
3.72817058529265e+00 4.16029294930012e+01  1.09826126853208e-26
3.73407303651826e+00 4.18492148839037e+01  8.52314584114432e-27
3.73997548774387e+00 4.20969582609267e+01  6.60524225608785e-27
3.74587793896948e+00 4.23461682552095e+01  5.11173599118598e-27
3.75178039019510e+00 4.25968535489871e+01  3.95034557650445e-27
3.75768284142071e+00 4.28490228758921e+01  3.04849051316738e-27
3.76358529264632e+00 4.31026850212599e+01  2.34916564984387e-27
3.76948774387194e+00 4.33578488224340e+01  1.80766215063794e-27
3.77539019509755e+00 4.36145231690739e+01  1.38896501947708e-27
3.78129264632316e+00 4.38727170034656e+01  1.06569049404041e-27
3.78719509754877e+00 4.41324393208320e+01  8.16450251813220e-28
3.79309754877439e+00 4.43936991696472e+01  6.24050282206456e-28
3.79900000000000e+00 4.46565056519514e+01  4.83071742823463e-28
density.PCC>