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

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

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

 <<< 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     -3107.9744543235784    -3107.9744543235784
 n=  2  l=  0      -553.2075086594687     -553.2075086594687
 n=  2  l=  1      -459.2543954240406     -534.7197427617623
 n=  3  l=  0      -131.9027947291290     -131.9027947291290
 n=  3  l=  1      -106.1649356404192     -122.9564038551610
 n=  3  l=  2       -85.6929206933190      -89.2745485472685
 n=  4  l=  0       -29.3013583648950      -29.3013583648950
 n=  4  l=  1       -21.2221102714135      -25.3156578219033
 n=  4  l=  2       -13.3592096217290      -14.1224554021403
 n=  4  l=  3        -3.9767406101827       -4.1431796225439
 n=  5  l=  0        -4.7036699831847       -4.7036699831847
 n=  5  l=  1        -2.5831908348870       -3.3300147029000
 n=  5  l=  2        -0.5306712800969       -0.6110478604440
 n=  6  l=  0        -0.3492431859686       -0.3492431859686
 n=  6  l=  1        -0.0839939205380       -0.1236959102115


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

 Eeigen =   -12556.4149659993618
 Ekin   =    23448.1288775969078
 EHart  =     7894.9195622923744
 Exc    =     -373.2066541763328
 Eec    =   -51298.8620334676089
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =   -20329.0202477546591


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    1.7403905852    1.7403905852
<VPS> L=0, dif of log deris for semi local    =    0.1096024435    0.1096024435
<VPS> L=1, dif of log deris for all electrons = 1063.5532689235 1884.6545462371
<VPS> L=1, dif of log deris for semi local    =   91.1343719523  902.3492758308
<VPS> L=2, dif of log deris for all electrons = 55721.8142339378  320.5470605418
<VPS> L=2, dif of log deris for semi local    = 9651285.6672572885  145.4110061415
<VPS> L=3, dif of log deris for all electrons = 85260.3105617944  144.1205367614
<VPS> L=3, dif of log deris for semi local    =  769.9951676849   11.1373645038

<project.energies
 8
 0    2.14298353716746e+00   2.14298353716746e+00
 0    3.29338451558872e+00   3.29338451558872e+00
 1    3.94197233519723e-01   3.71332754824416e-01
 1    9.14519330888442e-01   8.82873246998013e-01
 2    9.61386152027058e-01   9.12011864415684e-01
 2    2.65709643940916e+00   2.21904945728144e+00
 3    1.47503898064307e+00   1.52876801247690e+00
 3    4.73526423935247e+00   4.46140755518289e+00
project.energies>

<Pseudo.Potentials
-8.00000000000000e+00 3.35462627902512e-04  -3.54742811335481e+01   2.86910741050252e+00 2.86910741050252e+00  5.68630333208913e+00 5.68630333208913e+00  1.21210368480217e-02 1.41120208811494e-02  1.50702752795573e-02 1.59093586014425e-02  3.42970306661415e-06 3.88010378921283e-06  3.51441600001085e-06 5.01494896335427e-06  3.04463335260795e-10 3.73481954994849e-10  8.52228201330806e-11 2.57508703835123e-10
-7.99409754877439e+00 3.37448534795440e-04  -3.54742811335481e+01   2.86910741885988e+00 2.86910741885988e+00  5.68630336609630e+00 5.68630336609630e+00  1.21927922642391e-02 1.41955627389061e-02  1.51594899949038e-02 1.60035406471785e-02  3.47043030388238e-06 3.92617947051883e-06  3.55614922594662e-06 5.07450081134749e-06  3.09902596473494e-10 3.80154237492958e-10  8.67453432613044e-11 2.62109128697401e-10
-7.98819509754877e+00 3.39446198068541e-04  -3.54742811335481e+01   2.86910742731650e+00 2.86910742731650e+00  5.68630340050739e+00 5.68630340050739e+00  1.22649724662302e-02 1.42795991571434e-02  1.52492328549844e-02 1.60982802444307e-02  3.51164117142991e-06 3.97280229411820e-06  3.59837802896405e-06 5.13475983022568e-06  3.15439030583807e-10 3.86945720874422e-10  8.82950667277231e-11 2.66791740922852e-10
-7.98229264632316e+00 3.41455687318469e-04  -3.54742811335481e+01   2.86910743587357e+00 2.86910743587357e+00  5.68630343532720e+00 5.68630343532720e+00  1.23375799686959e-02 1.43641330636234e-02  1.53395069864032e-02 1.61935806939002e-02  3.55334141230184e-06 4.01997875725237e-06  3.64110829399467e-06 5.19573441757201e-06  3.21074373596575e-10 3.93858534674983e-10  8.98724764791580e-11 2.71558008808617e-10
-7.97639019509755e+00 3.43477072553882e-04  -3.54742811335481e+01   2.86910744453226e+00 2.86910744453226e+00  5.68630347056056e+00 5.68630347056056e+00  1.24106173012238e-02 1.44491674034405e-02  1.54303155342740e-02 1.62894453158289e-02  3.59553683774119e-06 4.06771543431667e-06  3.68434597585329e-06 5.25743307069045e-06  3.26810392530621e-10 4.00894846474819e-10  9.14780671442331e-11 2.76409426883522e-10
-7.97048774387194e+00 3.45510424197887e-04  -3.54742811335481e+01   2.86910745329379e+00 2.86910745329379e+00  5.68630350621241e+00 5.68630350621241e+00  1.24840870083768e-02 1.45347051391240e-02  1.55216616623302e-02 1.63858774501152e-02  3.63823332799881e-06 4.11601897777661e-06  3.72809710006794e-06 5.31986438779003e-06  3.32648885972833e-10 4.08056862578206e-10  9.31123421884870e-11 2.81347516376695e-10
-7.96458529264632e+00 3.47555813090484e-04  -3.54742811335481e+01   2.86910746215937e+00 2.86910746215937e+00  5.68630354228769e+00 5.68630354228769e+00  1.25579916497816e-02 1.46207492507412e-02  1.56135485530350e-02 1.64828804564301e-02  3.68143683315282e-06 4.16489611909490e-06  3.77236776371955e-06 5.38303706918302e-06  3.38591684642127e-10 4.15346828705336e-10  9.47758140722589e-11 2.86373825694596e-10
-7.95868284142071e+00 3.49613310491041e-04  -3.54742811335481e+01   2.86910747113026e+00 2.86910747113026e+00  5.68630357879145e+00 5.68630357879145e+00  1.26323338002177e-02 1.47073027360014e-02  1.57059794076919e-02 1.65804577143346e-02  3.72515337393778e-06 4.21435366966951e-06  3.81716413629166e-06 5.44695991849745e-06  3.44640651963495e-10 4.22767030696484e-10  9.64690044113871e-11 2.91489930906548e-10
-7.95278039019510e+00 3.51682988080777e-04  -3.54742811335481e+01   2.86910748020768e+00 2.86910748020768e+00  5.68630361572877e+00 5.68630361572877e+00  1.27071160497073e-02 1.47943686103603e-02  1.57989574465568e-02 1.66786126233972e-02  3.76938904258375e-06 4.26439852178300e-06  3.86249246053018e-06 5.51164184390400e-06  3.50797684652306e-10 4.30319795228771e-10  9.81924441407818e-11 2.96697436238961e-10
-7.94687793896949e+00 3.53764917965253e-04  -3.54742811335481e+01   2.86910748939292e+00 2.86910748939292e+00  5.68630365310479e+00 5.68630365310479e+00  1.27823410036053e-02 1.48819499071248e-02  1.58924859089497e-02 1.67773486033125e-02  3.81415000366528e-06 4.31503764956286e-06  3.90835905331341e-06 5.57709185935736e-06  3.57064713309040e-10 4.38007490545702e-10  9.99466736809222e-11 3.01997974578352e-10
-7.94097548774387e+00 3.55859172676891e-04  -3.54742811335481e+01   2.86910749868724e+00 2.86910749868724e+00  5.68630369092474e+00 5.68630369092474e+00  1.28580112826905e-02 1.49700496775593e-02  1.59865680533681e-02 1.68766690940205e-02  3.85944249496053e-06 4.36627810995358e-06  3.95477030653240e-06 5.64331908585258e-06  3.63443703024669e-10 4.45832527199783e-10  1.01732243107341e-10 3.07393207983410e-10
-7.93507303651826e+00 3.57965825177497e-04  -3.54742811335481e+01   2.86910750809195e+00 2.86910750809195e+00  5.68630372919386e+00 5.68630372919386e+00  1.29341295232565e-02 1.50586709909912e-02  1.60812071576000e-02 1.69765775558262e-02  3.90527282832050e-06 4.41812704369993e-06  4.00173268798165e-06 5.71033275269601e-06  3.69936653996817e-10 4.53797358808355e-10  1.03549712323103e-10 3.12884828206143e-10
-7.92917058529265e+00 3.60084948860805e-04  -3.54742811335481e+01   2.86910751760836e+00 2.86910751760836e+00  5.68630376791751e+00 5.68630376791751e+00  1.30106983772036e-02 1.51478169349186e-02  1.61764065188384e-02 1.70770774695203e-02  3.95164739054868e-06 4.47059167634224e-06  4.04925274226054e-06 5.77814219879162e-06  3.76545602156965e-10 4.61904482822973e-10  1.05399651234408e-10 3.18474557222385e-10
-7.92326813406703e+00 3.62216617555030e-04  -3.54742811335481e+01   2.86910752723778e+00 2.86910752723778e+00  5.68630380710106e+00 5.68630380710106e+00  1.30877205121316e-02 1.52374906151174e-02  1.62721694537963e-02 1.71781723365004e-02  3.99857264429109e-06 4.52367931922319e-06  4.09733709168538e-06 5.84675687394243e-06  3.83272619808835e-10 4.70156441312502e-10  1.07282639929296e-10 3.24164147771763e-10
-7.91736568284142e+00 3.64360905525447e-04  -3.54742811335481e+01   2.86910753698157e+00 2.86910753698157e+00  5.68630384675000e+00 5.68630384675000e+00  1.31651986114322e-02 1.53276951557494e-02  1.63684992988220e-02 1.72798656788932e-02  4.04605512893688e-06 4.57739737050681e-06  4.14599243721227e-06 5.91618634016741e-06  3.90119816278192e-10 4.78555821760218e-10  1.09199268859566e-10 3.29955383907301e-10
-7.91146323161581e+00 3.66517887476971e-04  -3.54742811335481e+01   2.86910754684108e+00 2.86910754684108e+00  5.68630388686983e+00 5.68630388686983e+00  1.32431353743828e-02 1.54184336994718e-02  1.64653994100154e-02 1.73821610396770e-02  4.09410146152971e-06 4.63175331620942e-06  4.19522555937100e-06 5.98644027303416e-06  3.97089338574250e-10 4.87105257875145e-10  1.11150139025931e-10 3.35850081554867e-10
-7.90556078039020e+00 3.68687638556765e-04  -3.54742811335481e+01   2.86910755681769e+00 2.86910755681769e+00  5.68630392746616e+00 5.68630392746616e+00  1.33215335162403e-02 1.55097094075460e-02  1.65628731633453e-02 1.74850619828055e-02  4.14271833768981e-06 4.68675473124291e-06  4.24504331920995e-06 6.05752846300716e-06  4.04183372062895e-10 4.95807430417884e-10  1.13135862166500e-10 3.41850089082588e-10
-7.89965832916458e+00 3.70870234356855e-04  -3.54742811335481e+01   2.86910756691278e+00 2.86910756691278e+00  5.68630396854464e+00 5.68630396854464e+00  1.34003957683362e-02 1.56015254599481e-02  1.66609239547664e-02 1.75885720933317e-02  4.19191253254714e-06 4.74240928047033e-06  4.29545265925233e-06 6.12946081681234e-06  4.11404141151945e-10 5.04665068041207e-10  1.15157060948619e-10 3.47957287880475e-10
-7.89375587793897e+00 3.73065750916766e-04  -3.54742811335481e+01   2.86910757712777e+00 2.86910757712777e+00  5.68630401011098e+00 5.68630401011098e+00  1.34797248781713e-02 1.56938850554795e-02  1.67595552003383e-02 1.76926949775325e-02  4.24169090168552e-06 4.79872471977405e-06  4.34646060446360e-06 6.20224735881750e-06  4.18753909988623e-10 5.13680948145645e-10  1.17214369164105e-10 3.54173592950341e-10
-7.88785342671336e+00 3.75274264726168e-04  -3.54742811335481e+01   2.86910758746407e+00 2.86910758746407e+00  5.68630405217100e+00 5.68630405217100e+00  1.35595236095114e-02 1.57867914118787e-02  1.68587703363440e-02 1.77974342630355e-02  4.29206038209800e-06 4.85570889713663e-06  4.39807426323055e-06 6.27589823242950e-06  4.26234983169533e-10 5.22857897750388e-10  1.19308431928048e-10 3.60500953506345e-10
-7.88195097548774e+00 3.77495852727544e-04  -3.54742811335481e+01   2.86910759792312e+00 2.86910759792312e+00  5.68630409473055e+00 5.68630409473055e+00  1.36397947424839e-02 1.58802477659330e-02  1.69585728194100e-02 1.79027935989440e-02  4.34302799315366e-06 4.91336975373451e-06  4.45030082835196e-06 6.35042370150777e-06  4.33849706463291e-10 5.32198794379737e-10  1.21439905881088e-10 3.66941353586192e-10
-7.87604852426213e+00 3.79730592318868e-04  -3.54742811335481e+01   2.86910760850639e+00 2.86910760850639e+00  5.68630413779555e+00 5.68630413779555e+00  1.37205410736746e-02 1.59742573735913e-02  1.70589661266264e-02 1.80087766559652e-02  4.39460083757572e-06 4.97171532504463e-06  4.50314757804087e-06 6.42583415179463e-06  4.41600467546062e-10 5.41706566965368e-10  1.23609459395337e-10 3.73496812673271e-10
-7.87014607303652e+00 3.81978561356304e-04  -3.54742811335481e+01   2.86910761921535e+00 2.86910761921535e+00  5.68630418137201e+00 5.68630418137201e+00  1.38017654162249e-02 1.60688235100780e-02  1.71599537556686e-02 1.81153871265377e-02  4.44678610243144e-06 5.03075374196429e-06  4.55662187693907e-06 6.50214009236283e-06  4.49489696750266e-10 5.51384196764758e-10  1.25817772783988e-10 3.80169386329950e-10
-7.86424362181091e+00 3.84239838156917e-04  -3.54742811335481e+01   2.86910763005149e+00 2.86910763005149e+00  5.68630422546600e+00 5.68630422546600e+00  1.38834705999300e-02 1.61639494700067e-02  1.72615392249185e-02 1.82226287249601e-02  4.49959106013366e-06 5.09049323194423e-06  4.61073117714329e-06 6.57935215707994e-06  4.57519867826627e-10 5.61234718295979e-10  1.28065538514653e-10 3.86961166842113e-10
-7.85834117058529e+00 3.86514501501398e-04  -3.54742811335481e+01   2.86910764101632e+00 2.86910764101632e+00  5.68630427008368e+00 5.68630427008368e+00  1.39656594713374e-02 1.62596385674948e-02  1.73637260735877e-02 1.83305051875206e-02  4.55302306945426e-06 5.15094212013520e-06  4.66548301924384e-06 6.65748110609038e-06  4.65693498719868e-10 5.71261220289221e-10  1.30353461426531e-10 3.93874283875287e-10
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3.79900000000000e+00 4.46565056519514e+01  -4.25469922532087e-01   4.20153709487316e-21 4.20153709487316e-21  -4.34372207553559e-21 -4.34372207553559e-21  2.65034116490491e-47 8.55903852496468e-53  -3.22288377196069e-47 -1.10269766339573e-52  2.61691566629010e-25 1.12829670632328e-26  -2.95478377614108e-25 -1.29198312730066e-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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3.68095097548774e+00 3.96841147543922e+01  9.28337827020290e-24
3.68685342671336e+00 3.99190409443027e+01  7.56981442433759e-24
3.69275587793897e+00 4.01553578749428e+01  6.16574596913163e-24
3.69865832916458e+00 4.03930737793655e+01  5.01653910258198e-24
3.70456078039020e+00 4.06321969393626e+01  4.07697329620467e-24
3.71046323161581e+00 4.08727356857536e+01  3.30966064266325e-24
3.71636568284142e+00 4.11146983986754e+01  2.68372343219300e-24
3.72226813406703e+00 4.13580935078746e+01  2.17368899365065e-24
3.72817058529265e+00 4.16029294930012e+01  1.75856713345880e-24
3.73407303651826e+00 4.18492148839037e+01  1.42108086610611e-24
3.73997548774387e+00 4.20969582609267e+01  1.14702568643460e-24
3.74587793896948e+00 4.23461682552095e+01  9.24736510808498e-25
3.75178039019510e+00 4.25968535489871e+01  7.44644699020427e-25
3.75768284142071e+00 4.28490228758921e+01  5.98910357437861e-25
3.76358529264632e+00 4.31026850212599e+01  4.81117481271054e-25
3.76948774387194e+00 4.33578488224340e+01  3.86021490986858e-25
3.77539019509755e+00 4.36145231690739e+01  3.09340401943849e-25
3.78129264632316e+00 4.38727170034656e+01  2.47582283356285e-25
3.78719509754877e+00 4.41324393208320e+01  1.97902151213376e-25
3.79309754877439e+00 4.43936991696472e+01  1.57871249044152e-25
3.79900000000000e+00 4.46565056519514e+01  1.27359434580061e-25
density.PCC>