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 -1.14797158400 6S 6 0 2.00 0.00000000000 2.30000000000 -0.72272046900 6P 6 1 1.00 0.00000000000 2.30000000000 -0.18968419900 0 Version Number Tl Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 13.00000000000 Z valence -144.65409172600 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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-1.13610554965E-07 -1.22489818954E-07 -1.32061341086E-07 -1.42379159977E-07 -1.53501367527E-07 -1.65490641370E-07 -1.78414584513E-07 -1.92345921609E-07 -2.07363191039E-07 -2.23550991913E-07 -2.41000448171E-07 -2.59809983952E-07 -2.80085376115E-07 -3.01940925212E-07 -3.25499697277E-07 -3.50894313434E-07 -3.78267922125E-07 -4.07774497090E-07 -4.39580294978E-07 -4.73864386849E-07 -5.10819766643E-07 -5.50654639269E-07 -5.93593107065E-07 -6.39877032490E-07 -6.89766964469E-07 -7.43543700686E-07 -8.01510161249E-07 -8.63992431328E-07 -9.31342375729E-07 -1.00393911191E-06 -1.08219117081E-06 -1.16653923951E-06 -1.25745783355E-06 -1.35545884809E-06 -1.46109381493E-06 -1.57495726008E-06 -1.69769014410E-06 -1.82998303000E-06 -1.97258055634E-06 -2.12628521151E-06 -2.29196189733E-06 -2.47054321383E-06 -2.66303378100E-06 -2.87051698760E-06 -3.09416033267E-06 -3.33522213478E-06 -3.59505912446E-06 -3.87513295282E-06 -4.17701969842E-06 -4.50241788866E-06 -4.85315816600E-06 -5.23121420386E-06 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-2.78144494229E-04 -2.99776871432E-04 -3.23089941663E-04 -3.48214052550E-04 -3.75289632707E-04 -4.04467964355E-04 -4.35912017336E-04 -4.69797350245E-04 -5.06313070496E-04 -5.45662880915E-04 -5.88066192999E-04 -6.33759331083E-04 -6.82996829463E-04 -7.36052817350E-04 -7.93222523204E-04 -8.54823878422E-04 -9.21199248709E-04 -9.92717296948E-04 -1.06977497453E-03 -1.15279967798E-03 -1.24225155083E-03 -1.33862596390E-03 -1.44245618154E-03 -1.55431621430E-03 -1.67482389635E-03 -1.80464417664E-03 -1.94449265482E-03 -2.09513938174E-03 -2.25741291862E-03 -2.43220471359E-03 -2.62047377246E-03 -2.82325167544E-03 -3.04164795330E-03 -3.27685583210E-03 -3.53015840489E-03 -3.80293521605E-03 -4.09666931626E-03 -4.41295480916E-03 -4.75350490007E-03 -5.12016052143E-03 -5.51489951631E-03 -5.93984645348E-03 -6.39728309528E-03 -6.88965953870E-03 -7.41960610775E-03 -7.98994598564E-03 -8.60370866043E-03 -9.26414421871E-03 -9.97473849461E-03 -1.07392291727E-02 -1.15616228149E-02 -1.24462128967E-02 -1.33975988739E-02 -1.44207062815E-02 -1.55208079599E-02 -1.67035463499E-02 -1.79749569382E-02 -1.93414928365E-02 -2.08100504791E-02 -2.23879964801E-02 -2.40831955667E-02 -2.59040395907E-02 -2.78594775618E-02 -2.99590465832E-02 -3.22129036626E-02 -3.46318581856E-02 -3.72274049411E-02 -4.00117574953E-02 -4.29978815928E-02 -4.61995284476E-02 -4.96312673365E-02 -5.33085172803E-02 -5.72475772414E-02 -6.14656541151E-02 -6.59808881381E-02 -7.08123745498E-02 -7.59801808755E-02 -8.15053586907E-02 -8.74099484861E-02 -9.37169765978E-02 -1.00450442215E-01 -1.07635292983E-01 -1.15297387069E-01 -1.23463439239E-01 -1.32160948725E-01 -1.41418105564E-01 -1.51263672502E-01 -1.61726838785E-01 -1.72837041628E-01 -1.84623751381E-01 -1.97116215035E-01 -2.10343153116E-01 -2.24332404064E-01 -2.39110509540E-01 -2.54702234353E-01 -2.71130013153E-01 -2.88413316555E-01 -3.06567928393E-01 -3.25605125313E-01 -3.45530750457E-01 -3.66344171667E-01 -3.88037115822E-01 -4.10592370579E-01 -4.33982345190E-01 -4.58167483927E-01 -4.83094525751E-01 -5.08694607029E-01 -5.34881206172E-01 -5.61547932348E-01 -5.88566165967E-01 -6.15782562921E-01 -6.43016443049E-01 -6.70057091347E-01 -6.96661010973E-01 -7.22549181070E-01 -7.47404386285E-01 -7.70868704551E-01 -7.92541260243E-01 -8.11976374418E-01 -8.28682273344E-01 -8.42120547291E-01 -8.51706589198E-01 -8.56811282124E-01 -8.56764247703E-01 -8.50859015429E-01 -8.38360519017E-01 -8.18515375853E-01 -7.90565450437E-01 -7.53765242298E-01 -7.07403669046E-01 -6.50830825430E-01 -5.83490286656E-01 -5.04957472301E-01 -4.14984483929E-01 -3.13551657021E-01 -2.00925797888E-01 -7.77246838202E-02 5.50131538951E-02 1.95755115425E-01 3.42400481390E-01 4.92209816821E-01 6.41743860456E-01 7.86820333549E-01 9.22500213951E-01 1.04311901918E+00 1.14238374797E+00 1.21356260663E+00 1.24980282245E+00 1.24462211361E+00 1.19263222739E+00 1.09056898741E+00 9.38723203722E-01 7.42892433000E-01 5.16999101260E-01 2.86618697154E-01 9.31658096771E-02 3.79859669454E-03 -6.99638354127E-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 8.71351818164E-01 1 2 -1.14976929430E+00 2 2 -4.19449470404E-03 3 3 1.49067779115E+00 3 4 -1.13973386476E+00 4 4 2.25164831812E+00 5 5 1.11989846676E+02 5 6 -1.52025963596E+02 6 6 2.06229775092E+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)) -6.42247834393E-01 Q_int 0.00000000000E+00 1.99443237783E-19 8.18096483803E-19 1.88780658252E-18 3.44231530082E-18 5.51736311784E-18 8.15079850421E-18 1.13826929763E-17 1.52554622263E-17 1.98139936432E-17 2.51057805582E-17 3.11810635632E-17 3.80929792694E-17 4.58977168943E-17 5.46546830805E-17 6.44266753772E-17 7.52800648299E-17 8.72849881552E-17 1.00515549993E-16 1.15050035762E-16 1.30971135667E-16 1.48366180437E-16 1.67327389396E-16 1.87952131515E-16 2.10343200106E-16 2.34609101880E-16 2.60864361088E-16 2.89229839552E-16 3.19833073386E-16 3.52808627293E-16 3.88298467313E-16 4.26452353017E-16 4.67428250115E-16 5.11392764560E-16 5.58521599238E-16 6.09000034428E-16 6.63023433244E-16 7.20797773365E-16 7.82540206387E-16 8.48479646257E-16 9.18857388248E-16 9.93927760090E-16 1.07395880689E-15 1.15923301158E-15 1.25004805278E-15 1.34671760191E-15 1.44957216165E-15 1.55895994788E-15 1.67524781726E-15 1.79882224294E-15 1.93009034071E-15 2.06948094839E-15 2.21744576093E-15 2.37446052445E-15 2.54102629190E-15 2.71767074375E-15 2.90494957692E-15 3.10344796562E-15 3.31378209760E-15 3.53660078985E-15 3.77258718780E-15 4.02246055227E-15 4.28697813871E-15 4.56693717355E-15 4.86317693254E-15 5.17658092642E-15 5.50807919934E-15 5.85865074600E-15 6.22932605339E-15 6.62118977377E-15 7.03538353546E-15 7.47310889860E-15 7.93563046337E-15 8.42427913842E-15 8.94045557782E-15 9.48563379519E-15 1.00613649640E-14 1.06692814140E-14 1.13111008330E-14 1.19886306856E-14 1.27037728598E-14 1.34585285518E-14 1.42550034038E-14 1.50954129055E-14 1.59820880735E-14 1.69174814243E-14 1.79041732533E-14 1.89448782381E-14 2.00424523810E-14 2.11999003094E-14 2.24203829513E-14 2.37072256058E-14 2.50639264294E-14 2.64941653581E-14 2.80018134893E-14 2.95909429449E-14 3.12658372439E-14 3.30310022058E-14 3.48911774170E-14 3.68513482856E-14 3.89167587160E-14 4.10929244357E-14 4.33856470069E-14 4.58010285585E-14 4.83454872752E-14 5.10257736831E-14 5.38489877716E-14 5.68225969963E-14 5.99544552063E-14 6.32528225441E-14 6.67263863688E-14 7.03842832533E-14 7.42361221130E-14 7.82920085213E-14 8.25625702754E-14 8.70589842752E-14 9.17930047824E-14 9.67769931321E-14 1.02023948970E-13 1.07547543092E-13 1.13362151977E-13 1.19482894083E-13 1.25925668018E-13 1.32707192661E-13 1.39845049353E-13 1.47357726246E-13 1.55264664935E-13 1.63586309479E-13 1.72344157948E-13 1.81560816604E-13 1.91260056875E-13 2.01466875246E-13 2.12207556231E-13 2.23509738570E-13 2.35402484835E-13 2.47916354594E-13 2.61083481347E-13 2.74937653399E-13 2.89514398889E-13 3.04851075182E-13 3.20986962851E-13 3.37963364477E-13 3.55823708528E-13 3.74613658562E-13 3.94381228037E-13 4.15176901011E-13 4.37053759044E-13 4.60067614597E-13 4.84277151292E-13 5.09744071359E-13 5.36533250652E-13 5.64712901624E-13 5.94354744652E-13 6.25534188169E-13 6.58330518024E-13 6.92827096565E-13 7.29111571935E-13 7.67276098108E-13 8.07417566208E-13 8.49637847703E-13 8.94044050070E-13 9.40748785583E-13 9.89870453879E-13 1.04153353903E-12 1.09586892187E-12 1.15301420827E-12 1.21311407440E-12 1.27632062952E-12 1.34279379753E-12 1.41270171802E-12 1.48622116790E-12 1.56353800468E-12 1.64484763247E-12 1.73035549187E-12 1.82027757503E-12 1.91484096710E-12 2.01428441543E-12 2.11885892803E-12 2.22882840267E-12 2.34447028828E-12 2.46607628022E-12 2.59395305132E-12 2.72842302026E-12 2.86982515953E-12 3.01851584467E-12 3.17486974722E-12 3.33928077329E-12 3.51216305046E-12 3.69395196514E-12 3.88510525323E-12 4.08610414663E-12 4.29745457868E-12 4.51968845126E-12 4.75336496699E-12 4.99907202974E-12 5.25742771689E-12 5.52908182718E-12 5.81471750792E-12 6.11505296558E-12 6.43084326421E-12 6.76288221602E-12 7.11200436891E-12 7.47908709601E-12 7.86505279222E-12 8.27087118357E-12 8.69756175488E-12 9.14619630197E-12 9.61790161473E-12 1.01138622978E-11 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