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

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

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

 <<< Atom >>>
 AtomSpecies                 81
 max.ocupied.N               6
 total.electron              81.0000
 valence.electron            19.0000

 <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  1.0000  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   1.1000
  2    5   3   1.5000
  3    6   0   1.9000
  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          2.80000
 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     -3078.3518724663600    -3078.3518724663600
 n=  2  l=  0      -544.8507848602987     -544.8507848602987
 n=  2  l=  1      -451.4625365003100     -525.1336648340910
 n=  3  l=  0      -131.6871685332058     -131.6871685332058
 n=  3  l=  1      -106.1579823304911     -122.2801006786265
 n=  3  l=  2       -85.3121660869269      -88.6897682612264
 n=  4  l=  0       -28.8584264995104      -28.8584264995104
 n=  4  l=  1       -20.8518040776228      -24.8519137423358
 n=  4  l=  2       -13.0703999880174      -13.8201252124743
 n=  4  l=  3        -4.2683226698432       -4.4472000524610
 n=  5  l=  0        -4.6721282005294       -4.6721282005294
 n=  5  l=  1        -2.5638133339325       -3.3042064332998
 n=  5  l=  2        -0.5331578543241       -0.6142475432650
 n=  6  l=  0        -0.3504214059228       -0.3504214059228
 n=  6  l=  1        -0.0898576060332       -0.1277051722274


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

 Eeigen =   -12418.6764349002133
 Ekin   =    23157.0177672815953
 EHart  =     7872.5424068811326
 Exc    =     -262.7221704613804
 Eec    =   -50985.3644274186081
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =   -20218.5264237172596


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    2.2512641829    2.2512641829
<VPS> L=0, dif of log deris for semi local    =    0.1232927320    0.1232927320
<VPS> L=1, dif of log deris for all electrons =  824.2672876804 1549.7062909102
<VPS> L=1, dif of log deris for semi local    =  490.2091404407  350.4416592132
<VPS> L=2, dif of log deris for all electrons = 3781.8015165204  143.0577552643
<VPS> L=2, dif of log deris for semi local    = 2854.4336889501   40.1875001700
<VPS> L=3, dif of log deris for all electrons =    2.1272585131    0.9966400866
<VPS> L=3, dif of log deris for semi local    =    0.2353381740    0.0332154436

<project.energies
 8
 0    2.12830514337497e+00   2.12830514337497e+00
 0    3.31725230645408e+00   3.31725230645408e+00
 1    3.90962466453844e-01   3.66360375005063e-01
 1    8.97605052928628e-01   8.63583202226056e-01
 2    9.40431851030488e-01   8.90575327426619e-01
 2    2.76417324486269e+00   2.30091199108833e+00
 3    1.51008187640530e+00   1.56112083429818e+00
 3    4.09334297721961e+00   3.90869064084830e+00
project.energies>

<Pseudo.Potentials
-8.00000000000000e+00 3.35462627902512e-04  -3.54742811335481e+01   2.96802512457323e+00 2.96802512457323e+00  5.94294867684689e+00 5.94294867684689e+00  1.22038743310754e-02 1.43822170055615e-02  1.61489109052742e-02 1.75713922771865e-02  3.38476852144400e-06 3.87445534494150e-06  3.19429827601076e-06 4.83962902254582e-06  4.66074209300823e-10 5.11778394311918e-10  5.25793833422151e-10 7.12553331358067e-10
-7.99409754877439e+00 3.37448534795440e-04  -3.54742811335481e+01   2.96802512597312e+00 2.96802512597312e+00  5.94294867635094e+00 5.94294867635094e+00  1.22761200992871e-02 1.44673583430558e-02  1.62445108976412e-02 1.76754132032951e-02  3.42496214810549e-06 3.92046393130380e-06  3.23223009040810e-06 4.89709889658402e-06  4.74400649862388e-10 5.20921342743445e-10  5.35187165353289e-10 7.25283131670852e-10
-7.98819509754877e+00 3.39446198068541e-04  -3.54742811335481e+01   2.96802512739088e+00 2.96802512739088e+00  5.94294867585533e+00 5.94294867585533e+00  1.23487935554368e-02 1.45530037088142e-02  1.63406768324390e-02 1.77800499226000e-02  3.46563306803783e-06 3.96701886273087e-06  3.27061233925466e-06 4.95525121658832e-06  4.82875842700521e-10 5.30227630410395e-10  5.44748309545267e-10 7.38240350419067e-10
-7.98229264632316e+00 3.41455687318469e-04  -3.54742811335481e+01   2.96802512882672e+00 2.96802512882672e+00  5.94294867536011e+00 5.94294867536011e+00  1.24218972313939e-02 1.46391560866298e-02  1.64374120599853e-02 1.78853060805245e-02  3.50678694902413e-06 4.01412662698564e-06  3.30945037138600e-06 5.01409408649478e-06  4.91502445281259e-10 5.39700175375626e-10  5.54480263969164e-10 7.51429050440778e-10
-7.97639019509755e+00 3.43477072553882e-04  -3.54742811335481e+01   2.96802513028086e+00 2.96802513028086e+00  5.94294867486532e+00 5.94294867486532e+00  1.24954336740161e-02 1.47258184779591e-02  1.65347199504312e-02 1.79911853440722e-02  3.54842952615145e-06 4.06179378887210e-06  3.34874959915409e-06 5.07363570647224e-06  5.00283162546370e-10 5.49341947833291e-10  5.64386080154868e-10 7.64853367156721e-10
-7.97048774387194e+00 3.45510424197887e-04  -3.54742811335481e+01   2.96802513175353e+00 2.96802513175353e+00  5.94294867437099e+00 5.94294867437099e+00  1.25694054452385e-02 1.48129939020270e-02  1.66326038938790e-02 1.80976914019548e-02  3.59056660261007e-06 4.11002699115023e-06  3.38851549918162e-06 5.13388437406512e-06  5.09220747761499e-10 5.59155971040173e-10  5.74468864147868e-10 7.78517509866989e-10
-7.96458529264632e+00 3.47555813090484e-04  -3.54742811335481e+01   2.96802513324495e+00 2.96802513324495e+00  5.94294867387716e+00 5.94294867387716e+00  1.26438151221622e-02 1.49006853959319e-02  1.67310673004997e-02 1.82048279647205e-02  3.63320405050217e-06 4.15883295546166e-06  3.42875361312517e-06 5.19484848534969e-06  5.18318003379479e-10 5.69145322263651e-10  5.84731777483205e-10 7.92425763070921e-10
-7.95868284142071e+00 3.49613310491041e-04  -3.54742811335481e+01   2.96802513475535e+00 2.96802513475535e+00  5.94294867338387e+00 5.94294867338387e+00  1.27186652971446e-02 1.49888960147512e-02  1.68301136006519e-02 1.83125987648831e-02  3.67634781166013e-06 4.20821848326639e-06  3.46946954844744e-06 5.25653653610409e-06  5.27577781919054e-10 5.79313133746585e-10  5.95178038176748e-10 8.06582487810470e-10
-7.95278039019510e+00 3.51682988080777e-04  -3.54742811335481e+01   2.96802513628497e+00 2.96802513628497e+00  5.94294867289117e+00 5.94294867289117e+00  1.27939585778897e-02 1.50776288316482e-02  1.69297462450017e-02 1.84210075570528e-02  3.72000389847465e-06 4.25819045679067e-06  3.51066897919879e-06 5.31895712299239e-06  5.37002986859322e-10 5.89662593689480e-10  6.05810921734282e-10 8.20992123037698e-10
-7.94687793896949e+00 3.53764917965253e-04  -3.54742811335481e+01   2.96802513783403e+00 2.96802513783403e+00  5.94294867239910e+00 5.94294867239910e+00  1.28696975875387e-02 1.51668869379786e-02  1.70299687046427e-02 1.85300581180659e-02  3.76417839473249e-06 4.30875583998598e-06  3.55235764680784e-06 5.38211894476247e-06  5.46596573550132e-10 6.00196947250149e-10  6.16633762178524e-10 8.35659187006618e-10
-7.94097548774387e+00 3.55859172676891e-04  -3.54742811335481e+01   2.96802513940279e+00 2.96802513940279e+00  5.94294867190770e+00 5.94294867190770e+00  1.29458849647613e-02 1.52566734433988e-02  1.71307844712167e-02 1.86397542471175e-02  3.80887745646440e-06 4.35992167949961e-06  3.59454136088164e-06 5.44603080345830e-06  5.56361550138754e-10 6.10919497561268e-10  6.27649953094523e-10 8.50588278689912e-10
-7.93507303651826e+00 3.57965825177497e-04  -3.54742811335481e+01   2.96802514099147e+00 2.96802514099147e+00  5.94294867141702e+00 5.94294867141702e+00  1.30225233638482e-02 1.53469914759737e-02  1.72321970570356e-02 1.87500997658928e-02  3.85410731280292e-06 4.41169510565659e-06  3.63722600001523e-06 5.51070160564651e-06  5.66300978513113e-10 6.21833606766089e-10  6.38862948693769e-10 8.65784079220979e-10
-7.92917058529265e+00 3.60084948860805e-04  -3.54742811335481e+01   2.96802514260033e+00 2.96802514260033e+00  5.94294867092711e+00 5.94294867092711e+00  1.30996154548029e-02 1.54378441822862e-02  1.73342099952038e-02 1.88610985187011e-02  3.89987426685050e-06 4.46408333345337e-06  3.68041751261092e-06 5.57614036365765e-06  5.76417975261865e-10 6.32942697072678e-10  6.50276264897260e-10 8.81251353361744e-10
-7.92326813406703e+00 3.62216617555030e-04  -3.54742811335481e+01   2.96802514422961e+00 2.96802514422961e+00  5.94294867043800e+00 5.94294867043800e+00  1.31771639234352e-02 1.55292347275462e-02  1.74368268397412e-02 1.89727543726090e-02  3.94618469655785e-06 4.51709366356325e-06  3.72412191770714e-06 5.64235619684204e-06  5.86715712651621e-10 6.44250251826959e-10  6.61893480437944e-10 8.96994950996650e-10
-7.91736568284142e+00 3.64360905525447e-04  -3.54742811335481e+01   2.96802514587956e+00 2.96802514587956e+00  5.94294866994976e+00 5.94294866994976e+00  1.32551714714544e-02 1.56211662957015e-02  1.75400511657068e-02 1.90850712175759e-02  3.99304505561276e-06 4.57073348335383e-06  3.76834530581732e-06 5.70935833284065e-06  5.97197419621642e-10 6.55759816604953e-10  6.73718237982869e-10 9.13019808653405e-10
-7.91146323161581e+00 3.66517887476971e-04  -3.54742811335481e+01   2.96802514755043e+00 2.96802514755043e+00  5.94294866946242e+00 5.94294866946242e+00  1.33336408165638e-02 1.57136420895482e-02  1.76438865693236e-02 1.91980529665888e-02  4.04046187433947e-06 4.62501026791643e-06  3.81309383977859e-06 5.77715610887100e-06  6.07866382796289e-10 6.67475000324519e-10  6.85754245275321e-10 9.29330951050841e-10
-7.90556078039020e+00 3.68687638556765e-04  -3.54742811335481e+01   2.96802514924248e+00 2.96802514924248e+00  5.94294866897604e+00 5.94294866897604e+00  1.34125746925550e-02 1.58066653308427e-02  1.77483366681037e-02 1.93117035557990e-02  4.08844176060870e-06 4.67993158110784e-06  3.85837375561060e-06 5.84575897302839e-06  6.18725947515575e-10 6.79399476376952e-10  6.98005276297464e-10 9.45933492674455e-10
-7.89965832916458e+00 3.70870234356855e-04  -3.54742811335481e+01   2.96802515095597e+00 2.96802515095597e+00  5.94294866849067e+00 5.94294866849067e+00  1.34919758494036e-02 1.59002392604137e-02  1.78534051009745e-02 1.94260269446591e-02  4.13699140075852e-06 4.73550507660437e-06  3.90419136338462e-06 5.91517648560255e-06  6.29779518884126e-10 6.91536983778811e-10  7.10475172453678e-10 9.62832639380102e-10
-7.89375587793897e+00 3.73065750916766e-04  -3.54742811335481e+01   2.96802515269116e+00 2.96802515269116e+00  5.94294866800635e+00 5.94294866800635e+00  1.35718470533645e-02 1.59943671382750e-02  1.79590955284051e-02 1.95410271160610e-02  4.18611756052609e-06 4.79173849896842e-06  3.95055304810278e-06 5.98541832040987e-06  6.41030562838856e-10 7.03891328344301e-10  7.23167843775021e-10 9.80033690026279e-10
-7.88785342671336e+00 3.75274264726168e-04  -3.54742811335481e+01   2.96802515444832e+00 2.96802515444832e+00  5.94294866752315e+00 5.94294866752315e+00  1.36521910870685e-02 1.60890522437395e-02  1.80654116325342e-02 1.96567080764747e-02  4.23582708599053e-06 4.84863968472777e-06  3.99746527058790e-06 6.05649426614154e-06  6.52482607235758e-10 7.16466383878628e-10  7.36087270145292e-10 9.97542038135671e-10
-7.88195097548774e+00 3.77495852727544e-04  -3.54742811335481e+01   2.96802515622772e+00 2.96802515622772e+00  5.94294866704111e+00 5.94294866704111e+00  1.37330107496195e-02 1.61842978755328e-02  1.81723571172982e-02 1.97730738560875e-02  4.28612690452703e-06 4.90621656346766e-06  4.04493456838389e-06 6.12841422772769e-06  6.64139242956077e-10 7.29266093392658e-10  7.49237502548899e-10 1.01536317358630e-09
-7.87604852426213e+00 3.79730592318868e-04  -3.54742811335481e+01   2.96802515802962e+00 2.96802515802962e+00  5.94294866656029e+00 5.94294866656029e+00  1.38143088566914e-02 1.62801073519089e-02  1.82799357085602e-02 1.98901285089452e-02  4.33702402577210e-06 4.96447715893576e-06  4.09296755666673e-06 6.20118822771768e-06  6.76004125032266e-10 7.42294470339264e-10  7.62622664341129e-10 1.03350268433290e-09
-7.87014607303652e+00 3.81978561356304e-04  -3.54742811335481e+01   2.96802515985431e+00 2.96802515985431e+00  5.94294866608073e+00 5.94294866608073e+00  1.38960882406269e-02 1.63764840107651e-02  1.83881511542401e-02 2.00078761130923e-02  4.38852554260052e-06 5.02342959016043e-06  4.14157092916638e-06 6.27482640767677e-06  6.88080973794037e-10 7.55555599871791e-10  7.76246952540980e-10 1.05196625815907e-09
-7.86424362181091e+00 3.84239838156917e-04  -3.54742811335481e+01   2.96802516170205e+00 2.96802516170205e+00  5.94294866560250e+00 5.94294866560250e+00  1.39783517505357e-02 1.64734312097587e-02  1.84970072244447e-02 2.01263207707150e-02  4.44063863211370e-06 5.08308207258205e-06  4.19075145909953e-06 6.34933902959945e-06  7.00373576034908e-10 7.69053640124974e-10  7.90114639147226e-10 1.07075968446072e-09
-7.85834117058529e+00 3.86514501501398e-04  -3.54742811335481e+01   2.96802516357314e+00 2.96802516357314e+00  5.94294866512566e+00 5.94294866512566e+00  1.40611022523937e-02 1.65709523264238e-02  1.86065077115993e-02 2.02454666082834e-02  4.49337055663989e-06 5.14344291919797e-06  4.24051600011356e-06 6.42473647733948e-06  7.12885786199571e-10 7.82792823518752e-10  8.04230072477883e-10 1.08988885606135e-09
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3.79309754877439e+00 4.43936991696472e+01  -4.27988664060514e-01   5.80358542441632e-21 5.80358542441632e-21  -6.00037444847436e-21 -6.00037444847436e-21  5.81511473384497e-47 2.07355874603489e-52  -7.07727811445013e-47 -2.67619662847669e-52  3.51585533662147e-25 1.50133234647360e-26  -3.97543253235152e-25 -1.72260990333769e-26  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.79900000000000e+00 4.46565056519514e+01  -4.25469922532087e-01   4.67296869156087e-21 4.67296869156087e-21  -4.83142109279282e-21 -4.83142109279282e-21  4.03322028320605e-47 1.37240166382718e-52  -4.90862620317358e-47 -1.77126263974465e-52  2.70244407560720e-25 1.13307907410321e-26  -3.05569622092512e-25 -1.30008094146463e-26  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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3.60421910955478e+00 3.67529726033918e+01  8.81709505078038e-23
3.61012156078039e+00 3.69705467101858e+01  7.24827381275098e-23
3.61602401200600e+00 3.71894088350256e+01  5.95233145663152e-23
3.62192646323162e+00 3.74095666028556e+01  4.88292814622820e-23
3.62782891445723e+00 3.76310276837592e+01  4.00139585553981e-23
3.63373136568284e+00 3.78537997932261e+01  3.27550217195230e-23
3.63963381690845e+00 3.80778906924208e+01  2.67840760887159e-23
3.64553626813407e+00 3.83033081884533e+01  2.18778707344311e-23
3.65143871935968e+00 3.85300601346507e+01  1.78509042131200e-23
3.65734117058529e+00 3.87581544308314e+01  1.45492075070067e-23
3.66324362181091e+00 3.89875990235797e+01  1.18451224527168e-23
3.66914607303652e+00 3.92184019065230e+01  9.63292100887676e-24
3.67504852426213e+00 3.94505711206103e+01  7.82513396557459e-24
3.68095097548774e+00 3.96841147543922e+01  6.34947755644206e-24
3.68685342671336e+00 3.99190409443027e+01  5.14628344148607e-24
3.69275587793897e+00 4.01553578749428e+01  4.16635199245259e-24
3.69865832916458e+00 4.03930737793655e+01  3.36916115698852e-24
3.70456078039020e+00 4.06321969393626e+01  2.72137368369046e-24
3.71046323161581e+00 4.08727356857536e+01  2.19559440520551e-24
3.71636568284142e+00 4.11146983986754e+01  1.76933687130463e-24
3.72226813406703e+00 4.13580935078746e+01  1.42416504235808e-24
3.72817058529265e+00 4.16029294930012e+01  1.14498120791963e-24
3.73407303651826e+00 4.18492148839037e+01  9.19435899141358e-25
3.73997548774387e+00 4.20969582609267e+01  7.37439466505283e-25
3.74587793896948e+00 4.23461682552095e+01  5.90758277899335e-25
3.75178039019510e+00 4.25968535489871e+01  4.72681270541459e-25
3.75768284142071e+00 4.28490228758921e+01  3.77744924963248e-25
3.76358529264632e+00 4.31026850212599e+01  3.01506695202585e-25
3.76948774387194e+00 4.33578488224340e+01  2.40358582043257e-25
3.77539019509755e+00 4.36145231690739e+01  1.91373921362626e-25
3.78129264632316e+00 4.38727170034656e+01  1.52181619153064e-25
3.78719509754877e+00 4.41324393208320e+01  1.20862593867768e-25
3.79309754877439e+00 4.43936991696472e+01  9.57950363473108e-26
3.79900000000000e+00 4.46565056519514e+01  7.67884487124068e-26
density.PCC>