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 -1.13769680300 6S 6 0 2.00 0.00000000000 2.30000000000 -0.70532834800 6P 6 1 1.00 0.00000000000 2.30000000000 -0.17354414100 0 Version Number Tl Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 13.00000000000 Z valence -144.52262759000 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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-9.06566590103E-08 -9.77459587191E-08 -1.05388132633E-07 -1.13626207445E-07 -1.22506731447E-07 -1.32079607594E-07 -1.42398890839E-07 -1.53522676714E-07 -1.65513650378E-07 -1.78439430912E-07 -1.92372745982E-07 -2.07392150652E-07 -2.23582255067E-07 -2.41034191244E-07 -2.59846406562E-07 -2.80124684599E-07 -3.01983345377E-07 -3.25545477467E-07 -3.50943710898E-07 -3.78321222509E-07 -4.07832006678E-07 -4.39642341474E-07 -4.73931324162E-07 -5.10891981572E-07 -5.50732538555E-07 -5.93677138528E-07 -6.39967674690E-07 -6.89864734285E-07 -7.43649156991E-07 -8.01623892646E-07 -8.64115103833E-07 -9.31474674395E-07 -1.00408178802E-06 -1.08234503833E-06 -1.16670517045E-06 -1.25763677201E-06 -1.35565180534E-06 -1.46130188691E-06 -1.57518162322E-06 -1.69793207472E-06 -1.83024389427E-06 -1.97286183364E-06 -2.12658848951E-06 -2.29228889351E-06 -2.47089578293E-06 -2.66341390852E-06 -2.87092682899E-06 -3.09460219965E-06 -3.33569852823E-06 -3.59557273169E-06 -3.87568667755E-06 -4.17761666010E-06 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-2.22196234042E-04 -2.39480811463E-04 -2.58108748322E-04 -2.78184292467E-04 -2.99819760231E-04 -3.23136160598E-04 -3.48263859415E-04 -3.75343305438E-04 -4.04525802161E-04 -4.35974342548E-04 -4.69864510004E-04 -5.06385438648E-04 -5.45740860114E-04 -5.88150216801E-04 -6.33849866385E-04 -6.83094379072E-04 -7.36157922459E-04 -7.93335766699E-04 -8.54945887724E-04 -9.21330699297E-04 -9.92858915888E-04 -1.06992754451E-03 -1.15296404132E-03 -1.24242861415E-03 -1.33881670267E-03 -1.44266164574E-03 -1.55453753332E-03 -1.67506228536E-03 -1.80490094281E-03 -1.94476920440E-03 -2.09543722688E-03 -2.25773368555E-03 -2.43255015107E-03 -2.62084576043E-03 -2.82365223478E-03 -3.04207925641E-03 -3.27732021304E-03 -3.53065837207E-03 -3.80347346395E-03 -4.09724873929E-03 -4.41357851550E-03 -4.75417622723E-03 -5.12088305190E-03 -5.51567709520E-03 -5.94068320662E-03 -6.39818344855E-03 -6.89062823875E-03 -7.42064824376E-03 -7.99106701260E-03 -8.60491442382E-03 -9.26544097974E-03 -9.97613295836E-03 -1.07407285165E-02 -1.15632347188E-02 -1.24479455757E-02 -1.33994611105E-02 -1.44227074618E-02 -1.55229581096E-02 -1.67058561726E-02 -1.79774378549E-02 -1.93441570273E-02 -2.08129109245E-02 -2.23910670064E-02 -2.40864908886E-02 -2.59075753595E-02 -2.78632704095E-02 -2.99631141711E-02 -3.22172647264E-02 -3.46365325834E-02 -3.72324136980E-02 -4.00171228477E-02 -4.30036270306E-02 -4.62056787532E-02 -4.96378486205E-02 -5.33155570115E-02 -5.72551042714E-02 -6.14736986967E-02 -6.59894819326E-02 -7.08215506247E-02 -7.59899736919E-02 -8.15158040716E-02 -8.74210835726E-02 -9.37288397822E-02 -1.00463073053E-01 -1.07648732080E-01 -1.15311675936E-01 -1.23478620118E-01 -1.32177064376E-01 -1.41435199007E-01 -1.51281786720E-01 -1.61746016371E-01 -1.72857324375E-01 -1.84645179813E-01 -1.97138827872E-01 -2.10366986664E-01 -2.24357491525E-01 -2.39136880247E-01 -2.54729912910E-01 -2.71159018492E-01 -2.88443660889E-01 -3.06599616081E-01 -3.25638151629E-01 -3.45565100266E-01 -3.66379818008E-01 -3.88074018418E-01 -4.10630474275E-01 -4.34021578344E-01 -4.58207756768E-01 -4.83135728740E-01 -5.08736609252E-01 -5.34923853816E-01 -5.61591047306E-01 -5.88609544638E-01 -6.15825975272E-01 -6.43059632032E-01 -6.70099772749E-01 -6.96702873822E-01 -7.22589888692E-01 -7.47443578139E-01 -7.70905998973E-01 -7.92576258213E-01 -8.12008664471E-01 -8.28711437745E-01 -8.42146169538E-01 -8.51728262934E-01 -8.56828621437E-01 -8.56776898789E-01 -8.50866669481E-01 -8.38362926109E-01 -8.18512359515E-01 -7.90556922439E-01 -7.53751217073E-01 -7.07384277016E-01 -6.50806324368E-01 -5.83461070133E-01 -5.04924074145E-01 -4.14947577671E-01 -3.13512049375E-01 -2.00884415487E-01 -7.76825528458E-02 5.50549350541E-02 1.95795409661E-01 3.42438150809E-01 4.92243762550E-01 6.41773060869E-01 7.86843876956E-01 9.22517321812E-01 1.04312905700E+00 1.14238622356E+00 1.21355715999E+00 1.24978921795E+00 1.24460025422E+00 1.19260222012E+00 1.09053129810E+00 9.38678943504E-01 7.42843813133E-01 5.16950084799E-01 2.86575753142E-01 9.31395579733E-02 3.79858325221E-03 -6.48610002502E-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 1.29482524073E+00 1 2 -8.83029313101E-01 2 2 -4.24980608370E-01 3 3 1.48122372916E+00 3 4 -1.14744475376E+00 4 4 2.25288808345E+00 5 5 1.11171509529E+02 5 6 -1.50672047701E+02 6 6 2.04061514298E+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)) -5.04677385305E-01 Q_int 0.00000000000E+00 2.73544338698E-19 1.12205188875E-18 2.58920186488E-18 4.72127244332E-18 7.56728311374E-18 1.11791445600E-17 1.56118164618E-17 2.09234736290E-17 2.71756809022E-17 3.44335772756E-17 4.27660697204E-17 5.22460372140E-17 6.29505455043E-17 7.49610731665E-17 8.83637495382E-17 1.03249605151E-16 1.19714835301E-16 1.37861077454E-16 1.57795703176E-16 1.79632125375E-16 2.03490121620E-16 2.29496174386E-16 2.57783829091E-16 2.88494070856E-16 3.21775720951E-16 3.57785853945E-16 3.96690236637E-16 4.38663789887E-16 4.83891074536E-16 5.32566802662E-16 5.84896375475E-16 6.41096449234E-16 7.01395530635E-16 7.66034603180E-16 8.35267786145E-16 9.09363027817E-16 9.88602834780E-16 1.07328503909E-15 1.16372360534E-15 1.26024947960E-15 1.36321148247E-15 1.47297724848E-15 1.58993421424E-15 1.71449065779E-15 1.84707679198E-15 1.98814591440E-15 2.13817561698E-15 2.29766905823E-15 2.46715630146E-15 2.64719572219E-15 2.83837548852E-15 3.04131511810E-15 3.25666711564E-15 3.48511869522E-15 3.72739359158E-15 3.98425396520E-15 4.25650240577E-15 4.54498403933E-15 4.85058874421E-15 5.17425348154E-15 5.51696474616E-15 5.87976114407E-15 6.26373610306E-15 6.67004072322E-15 7.09988677468E-15 7.55454985002E-15 8.03537267942E-15 8.54376861682E-15 9.08122530597E-15 9.64930853553E-15 1.02496662931E-14 1.08840330281E-14 1.15542341347E-14 1.22621906658E-14 1.30099242896E-14 1.37995625025E-14 1.46333441094E-14 1.55136249877E-14 1.64428841471E-14 1.74237301025E-14 1.84589075743E-14 1.95513045345E-14 2.07039596153E-14 2.19200698990E-14 2.32029991094E-14 2.45562862243E-14 2.59836545322E-14 2.74890211540E-14 2.90765070557E-14 3.07504475756E-14 3.25154034942E-14 3.43761726720E-14 3.63378022881E-14 3.84056017061E-14 4.05851560038E-14 4.28823401976E-14 4.53033341985E-14 4.78546385379E-14 5.05430909013E-14 5.33758835124E-14 5.63605814109E-14 5.95051416704E-14 6.28179336035E-14 6.63077600060E-14 6.99838794930E-14 7.38560299827E-14 7.79344533876E-14 8.22299215742E-14 8.67537636570E-14 9.15178946945E-14 9.65348458604E-14 1.01817796164E-13 1.07380605802E-13 1.13237851222E-13 1.19404861985E-13 1.25897759530E-13 1.32733497921E-13 1.39929906687E-13 1.47505735871E-13 1.55480703385E-13 1.63875544797E-13 1.72712065679E-13 1.82013196640E-13 1.91803051188E-13 2.02106986561E-13 2.12951667677E-13 2.24365134381E-13 2.36376872129E-13 2.49017886310E-13 2.62320780383E-13 2.76319838023E-13 2.91051109485E-13 3.06552502404E-13 3.22863877251E-13 3.40027147693E-13 3.58086386102E-13 3.77087934484E-13 3.97080521096E-13 4.18115383051E-13 4.40246395216E-13 4.63530205728E-13 4.88026378457E-13 5.13797542792E-13 5.40909551099E-13 5.69431644277E-13 5.99436625794E-13 6.31001044665E-13 6.64205387811E-13 6.99134282297E-13 7.35876707940E-13 7.74526220831E-13 8.15181188327E-13 8.57945036090E-13 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