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 1.40000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 5S 5 0 2.00 0.00000000000 1.35000000000 -7.13794056600 5P 5 1 6.00 0.00000000000 1.40000000000 -4.13508847000 5D 5 2 5.50 0.00000000000 1.45000000000 -0.82557167500 6S 6 0 2.00 0.00000000000 1.35000000000 -0.75454391600 6P 6 1 0.00 0.00000000000 1.40000000000 -0.32764696300 0 Version Number Os Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 16.00000000000 Z valence -197.54490653600 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 3 Max angular momentum component 983 Number of points in mesh 5 8 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5S 0 2.00 5P 1 6.00 5D 2 5.50 6S 0 2.00 6P 1 0.00 0.00000000000E+00 2.01649862979E-07 4.06688720177E-07 6.15173528151E-07 8.27162200689E-07 1.04271362490E-06 1.26188767755E-06 1.48474524175E-06 1.71134822380E-06 1.94175957044E-06 2.17604328629E-06 2.41426445167E-06 2.65648924066E-06 2.90278493949E-06 3.15321996520E-06 3.40786388469E-06 3.66678743403E-06 3.93006253808E-06 4.19776233051E-06 4.46996117410E-06 4.74673468139E-06 5.02815973568E-06 5.31431451241E-06 5.60527850086E-06 5.90113252623E-06 6.20195877210E-06 6.50784080324E-06 6.81886358886E-06 7.13511352617E-06 7.45667846441E-06 7.78364772925E-06 8.11611214758E-06 8.45416407276E-06 8.79789741029E-06 9.14740764385E-06 9.50279186186E-06 9.86414878447E-06 1.02315787909E-05 1.06051839474E-05 1.09850680356E-05 1.13713365813E-05 1.17640968838E-05 1.21634580457E-05 1.25695310033E-05 1.29824285571E-05 1.34022654036E-05 1.38291581669E-05 1.42632254310E-05 1.47045877729E-05 1.51533677962E-05 1.56096901648E-05 1.60736816379E-05 1.65454711050E-05 1.70251896218E-05 1.75129704465E-05 1.80089490768E-05 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3.19046899930E-02 2.12353953736E-02 8.94125644912E-03 -5.12136454080E-03 -2.11015169872E-02 -3.91526729321E-02 -5.94314474406E-02 -8.20959818478E-02 -1.07303941141E-01 -1.35210069724E-01 -1.65963248405E-01 -1.99702988549E-01 -2.36555299005E-01 -2.76627855730E-01 -3.20004405639E-01 -3.66738333106E-01 -4.16845322556E-01 -4.70295051803E-01 -5.27001861016E-01 -5.86814350739E-01 -6.49503878735E-01 -7.14751946009E-01 -7.82136486252E-01 -8.51117107980E-01 -9.21019374428E-01 -9.91018255939E-01 -1.06012093969E+00 -1.12714924564E+00 -1.19072196042E+00 -1.24923747460E+00 -1.30085717674E+00 -1.34349012836E+00 -1.37477959795E+00 -1.39209207334E+00 -1.39250937637E+00 -1.37282446441E+00 -1.32954139798E+00 -1.25887975153E+00 -1.15678342625E+00 -1.01893333564E+00 -8.40762747002E-01 -6.11847779678E-01 -3.83272667326E-01 -1.53696945083E-01 7.39010828197E-02 2.96069332549E-01 5.08873165931E-01 7.07790403987E-01 8.87972996014E-01 1.04419948311E+00 1.17089154143E+00 1.26234117250E+00 1.31298725803E+00 1.31779365580E+00 1.27282351648E+00 1.17601986256E+00 1.02832589456E+00 8.35202592463E-01 6.08736919230E-01 3.70542490386E-01 1.55215664776E-01 1.99826177363E-02 -1.23069845199E-03 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 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 12 Number of nonzero Dij 1 1 -5.27961276701E+00 1 2 1.43621429186E+00 2 2 -1.17472779486E+01 3 3 -7.49067632046E+00 3 4 -2.26765583006E+00 4 4 -8.99374388898E+00 5 5 -5.91191682556E+00 5 6 2.10211731666E+00 6 6 2.32795387679E+01 7 7 4.58843135100E+00 7 8 1.03566615461E+01 8 8 2.24210302133E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.15000000000E+00 2 1.15000000000E+00 3 1.15000000000E+00 4 1.15000000000E+00 5 1.15000000000E+00 6 1.15000000000E+00 7 1.15000000000E+00 1 1 0 i j (l(j)) -5.38718515533E-01 Q_int 0.00000000000E+00 -5.62930417131E-13 -2.28972384806E-12 -5.23906915338E-12 -9.47196780621E-12 -1.50518177127E-11 -2.20444999651E-11 -3.05184686280E-11 -4.05448436624E-11 -5.21975070956E-11 -6.55532025483E-11 -8.06916382342E-11 -9.76955935522E-11 -1.16651029394E-10 -1.37647202294E-10 -1.60776782558E-10 -1.86135976496E-10 -2.13824652919E-10 -2.43946474024E-10 -2.76609030838E-10 -3.11923983358E-10 -3.50007205571E-10 -3.90978935496E-10 -4.34963930444E-10 -4.82091627654E-10 -5.32496310507E-10 -5.86317280497E-10 -6.43699035162E-10 -7.04791452178E-10 -7.69749979825E-10 -8.38735834046E-10 -9.11916202327E-10 -9.89464454626E-10 -1.07156036159E-09 -1.15839032032E-09 -1.25014758794E-09 -1.34703252323E-09 -1.44925283658E-09 -1.55702384862E-09 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