Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 3 2 2014 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 2.30000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 5D 5 2 10.00 0.00000000000 2.30000000000 -1.13820513100 6S 6 0 2.00 0.00000000000 2.30000000000 -0.70162638500 6P 6 1 1.00 0.00000000000 2.30000000000 -0.17422454600 0 Version Number Tl Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 13.00000000000 Z valence -144.80571223800 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 899 Number of points in mesh 3 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5D 2 10.00 6S 0 2.00 6P 1 1.00 0.00000000000E+00 7.06426066205E-10 1.43073539342E-09 2.17338069855E-09 2.93482615908E-09 3.71554770322E-09 4.51603330735E-09 5.33678330102E-09 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-9.06607617620E-08 -9.77504028165E-08 -1.05392941070E-07 -1.13631412011E-07 -1.22512361611E-07 -1.32085698099E-07 -1.42405477323E-07 -1.53529799560E-07 -1.65521350971E-07 -1.78447755641E-07 -1.92381742580E-07 -2.07401872074E-07 -2.23592762316E-07 -2.41045540878E-07 -2.59858667303E-07 -2.80137927409E-07 -3.01997651549E-07 -3.25560921295E-07 -3.50960391676E-07 -3.78339230770E-07 -4.07851451362E-07 -4.39663328646E-07 -4.73953984039E-07 -5.10916433322E-07 -5.50758935718E-07 -5.93705624154E-07 -6.39998417540E-07 -6.89897903339E-07 -7.43684952389E-07 -8.01662515145E-07 -8.64156773340E-07 -9.31519627062E-07 -1.00413028914E-06 -1.08239735808E-06 -1.16676161131E-06 -1.25769764855E-06 -1.35571747459E-06 -1.46137271766E-06 -1.57525802006E-06 -1.69801447051E-06 -1.83033275402E-06 -1.97295767338E-06 -2.12669184570E-06 -2.29240035242E-06 -2.47101598032E-06 -2.66354352735E-06 -2.87106659688E-06 -3.09475291565E-06 -3.33586104522E-06 -3.59574796954E-06 -3.87587562780E-06 -4.17782039299E-06 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-2.22207116857E-04 -2.39492540288E-04 -2.58121388750E-04 -2.78197915236E-04 -2.99834441577E-04 -3.23151982536E-04 -3.48280910446E-04 -3.75361680778E-04 -4.04545604477E-04 -4.35995682331E-04 -4.69887506365E-04 -5.06410219826E-04 -5.45767564317E-04 -5.88178992700E-04 -6.33880874357E-04 -6.83127791587E-04 -7.36193925458E-04 -7.93374560257E-04 -8.54987687396E-04 -9.21375737080E-04 -9.92907441669E-04 -1.06997982728E-03 -1.15302037067E-03 -1.24248930177E-03 -1.33888208420E-03 -1.44273208230E-03 -1.55461341360E-03 -1.67514402786E-03 -1.80498899759E-03 -1.94486405585E-03 -2.09553939621E-03 -2.25784373337E-03 -2.43266868053E-03 -2.62097342014E-03 -2.82378972252E-03 -3.04222732213E-03 -3.27747966355E-03 -3.53083007433E-03 -3.80365835012E-03 -4.09744781114E-03 -4.41379284933E-03 -4.75440697975E-03 -5.12113146541E-03 -5.51594450409E-03 -5.94097104377E-03 -6.39849325226E-03 -6.89096166015E-03 -7.42100705508E-03 -7.99145311476E-03 -8.60532985595E-03 -9.26588792878E-03 -9.97661376813E-03 -1.07412456997E-02 -1.15637909668E-02 -1.24485437713E-02 -1.34001043402E-02 -1.44233990290E-02 -1.55237015483E-02 -1.67066552621E-02 -1.79782966348E-02 -1.93450798137E-02 -2.08139023268E-02 -2.23921319437E-02 -2.40876346089E-02 -2.59088034575E-02 -2.78645888456E-02 -2.99645292920E-02 -3.22187832842E-02 -3.46381617566E-02 -3.72341611117E-02 -4.00189965956E-02 -4.30056356939E-02 -4.62078314221E-02 -4.96401549142E-02 -5.33180270962E-02 -5.72577488798E-02 -6.14765291425E-02 -6.59925101260E-02 -7.08247890848E-02 -7.59934355540E-02 -8.15195030943E-02 -8.74250341373E-02 -9.37330568887E-02 -1.00467572310E-01 -1.07653529686E-01 -1.15316788653E-01 -1.23484065238E-01 -1.32182859669E-01 -1.41441362666E-01 -1.51288337286E-01 -1.61752972639E-01 -1.72864705291E-01 -1.84653004341E-01 -1.97147114842E-01 -2.10375754597E-01 -2.24366758428E-01 -2.39146663377E-01 -2.54740228506E-01 -2.71169881468E-01 -2.88455084495E-01 -3.06611611515E-01 -3.25650727611E-01 -3.45578262560E-01 -3.66393568902E-01 -3.88088356154E-01 -4.10645392422E-01 -4.34037065133E-01 -4.58223794370E-01 -4.83152292503E-01 -5.08753666899E-01 -5.34941364609E-01 -5.61608961185E-01 -5.88627801350E-01 -6.15844503506E-01 -6.43078348572E-01 -6.70118581682E-01 -6.96721665821E-01 -7.22608540400E-01 -7.47461951722E-01 -7.70923941849E-01 -7.92593603046E-01 -8.12025229461E-01 -8.28727027296E-01 -8.42160575375E-01 -8.51741265723E-01 -8.56839993029E-01 -8.56786405133E-01 -8.50874074308E-01 -8.38367995472E-01 -8.18514867251E-01 -7.90556656623E-01 -7.53747987517E-01 -7.07377923841E-01 -6.50796727647E-01 -5.83448160565E-01 -5.04907844685E-01 -4.14928095954E-01 -3.13489470705E-01 -2.00858996066E-01 -7.76546627822E-02 5.50847996251E-02 1.95826616177E-01 3.42469922816E-01 4.92275176725E-01 6.41803050684E-01 7.86871245761E-01 9.22540769023E-01 1.04314722203E+00 1.14239775322E+00 1.21356080587E+00 1.24978397076E+00 1.24458552053E+00 1.19257804329E+00 1.09049861591E+00 9.38639857757E-01 7.42801815205E-01 5.16910135114E-01 2.86543996225E-01 9.31227082759E-02 3.79937028743E-03 -6.27544013120E-05 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 9 Number of nonzero Dij 1 1 1.38791290503E+00 1 2 -7.84551474579E-01 2 2 -5.16263101509E-01 3 3 1.47762910573E+00 3 4 -1.15063103453E+00 4 4 2.24986088870E+00 5 5 1.11030296546E+02 5 6 -1.50428315728E+02 6 6 2.03659944947E+02 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.10000000000E+00 2 1.10000000000E+00 3 1.10000000000E+00 4 1.10000000000E+00 5 1.10000000000E+00 1 1 0 i j (l(j)) -4.63637123864E-01 Q_int 0.00000000000E+00 2.82946269689E-19 1.16061768206E-18 2.67819474029E-18 4.88354623744E-18 7.82737650102E-18 1.15633804254E-17 1.61484066969E-17 2.16426296389E-17 2.81097301232E-17 3.56170860217E-17 4.42359726917E-17 5.40417740176E-17 6.51142045568E-17 7.75375433660E-17 9.14008801153E-17 1.06798374126E-16 1.23829527002E-16 1.42599469565E-16 1.63219263827E-16 1.85806220787E-16 2.10484234859E-16 2.37384135821E-16 2.66644059148E-16 2.98409835731E-16 3.32835401942E-16 3.70083231124E-16 4.10324787611E-16 4.53741004427E-16 5.00522785912E-16 5.50871536550E-16 6.04999717350E-16 6.63131431215E-16 7.25503038792E-16 7.92363806372E-16 8.63976587509E-16 9.40618540082E-16 1.02258188064E-15 1.11017467797E-15 1.20372168785E-15 1.30356523124E-15 1.41006611798E-15 1.52360461846E-15 1.64458148580E-15 1.77341903089E-15 1.91056225330E-15 2.05648003082E-15 2.21166637059E-15 2.37664172507E-15 2.55195437624E-15 2.73818189144E-15 2.93593265456E-15 3.14584747653E-15 3.36860128919E-15 3.60490492667E-15 3.85550699905E-15 4.12119586284E-15 4.40280169338E-15 4.70119866434E-15 5.01730723984E-15 5.35209658512E-15 5.70658710160E-15 6.08185309298E-15 6.47902556899E-15 6.89929519394E-15 7.34391538742E-15 7.81420558515E-15 8.31155466796E-15 8.83742456788E-15 9.39335406010E-15 9.98096275068E-15 1.06019552698E-14 1.12581256813E-14 1.19513621195E-14 1.26836516654E-14 1.34570854736E-14 1.42738641641E-14 1.51363034912E-14 1.60468403057E-14 1.70080388229E-14 1.80225972141E-14 1.90933545381E-14 2.02232980288E-14 2.14155707583E-14 2.26734796953E-14 2.40005041772E-14 2.54003048195E-14 2.68767328827E-14 2.84338401224E-14 3.00758891452E-14 3.18073642986E-14 3.36329831203E-14 3.55577083775E-14 3.75867607242E-14 3.97256320113E-14 4.19800992800E-14 4.43562394754E-14 4.68604449171E-14 4.94994395646E-14 5.22802961200E-14 5.52104540092E-14 5.82977382885E-14 6.15503795219E-14 6.49770346821E-14 6.85868091236E-14 7.23892796873E-14 7.63945189913E-14 8.06131209705E-14 8.50562277289E-14 8.97355577712E-14 9.46634356860E-14 9.98528233529E-14 1.05317352754E-13 1.11071360472E-13 1.17129923958E-13 1.23508899662E-13 1.30224963130E-13 1.37295651148E-13 1.44739406063E-13 1.52575622370E-13 1.60824695700E-13 1.69508074319E-13 1.78648313274E-13 1.88269131317E-13 1.98395470756E-13 2.09053560375E-13 2.20270981590E-13 2.32076737993E-13 2.44501328479E-13 2.57576824118E-13 2.71336948973E-13 2.85817165077E-13 3.01054761761E-13 3.17088949572E-13 3.33960959018E-13 3.51714144371E-13 3.70394092805E-13 3.90048739137E-13 4.10728486450E-13 4.32486332917E-13 4.55378005128E-13 4.79462098258E-13 5.04800223436E-13 5.31457162668E-13 5.59501031720E-13 5.89003451353E-13 6.20039727347E-13 6.52689039765E-13 6.87034641927E-13 7.23164069595E-13 7.61169360893E-13 8.01147287507E-13 8.43199597753E-13 8.87433272118E-13 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