Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 23 7 2013 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 2.10000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 0.00000000000 2.20000000000 -4.02076926200 3P 3 1 6.00 0.00000000000 2.20000000000 -2.46670687100 4S 4 0 2.00 0.00000000000 2.20000000000 -0.31590941800 3D 3 2 1.00 0.00000000000 2.20000000000 -0.25174260700 4P 4 1 0.00 0.00000000000 2.20000000000 -0.11197648900 0 Version Number Sc Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 11.00000000000 Z valence -93.93179694450 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 849 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 6.00 4S 0 2.00 3D 2 1.00 4P 1 0.00 0.00000000000E+00 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-9.32276818774E-01 -9.93284508418E-01 -1.04572216892E+00 -1.08855661306E+00 -1.12083153960E+00 -1.14169851955E+00 -1.15044969196E+00 -1.14655112970E+00 -1.12967541772E+00 -1.09973149836E+00 -1.05688923302E+00 -1.00159542654E+00 -9.34577215488E-01 -8.56827755541E-01 -7.69568012644E-01 -6.74177191658E-01 -5.72082898397E-01 -4.64600520477E-01 -3.52709745711E-01 -2.36752647216E-01 -1.16079989216E-01 -3.48453550679E-02 -1.46891880570E-03 -3.91699276987E-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 9 Number of nonzero Dij 1 1 -2.38450275811E-01 1 2 -1.34485002180E+00 2 2 7.95875529194E+00 3 3 1.11757899446E+01 3 4 -1.71547091638E+01 4 4 2.53668932407E+01 5 5 3.44367728510E+01 5 6 3.62689776092E+01 6 6 3.80775354615E+01 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.20000000000E+00 2 1.20000000000E+00 3 1.20000000000E+00 4 1.20000000000E+00 5 1.20000000000E+00 1 1 0 i j (l(j)) 2.56112949057E-01 Q_int 0.00000000000E+00 -7.21667882754E-12 -2.93622601705E-11 -6.72024190330E-11 -1.21533519820E-10 -1.93183747808E-10 -2.83014280889E-10 -3.91920502977E-10 -5.20833260561E-10 -6.70720163896E-10 -8.42586934401E-10 -1.03747879987E-09 -1.25648193921E-09 -1.50072497833E-09 -1.77138053915E-09 -2.06966684336E-09 -2.39684937308E-09 -2.75424259017E-09 -3.14321171645E-09 -3.56517457684E-09 -4.02160350757E-09 -4.51402733191E-09 -5.04403340562E-09 -5.61326973453E-09 -6.22344716695E-09 -6.87634166331E-09 -7.57379664588E-09 -8.31772543124E-09 -9.11011374848E-09 -9.95302234605E-09 -1.08485896904E-08 -1.17990347596E-08 -1.28066599350E-08 -1.38738539951E-08 -1.50030952141E-08 -1.61969545697E-08 -1.74580990632E-08 -1.87892951568E-08 -2.01934123309E-08 -2.16734267668E-08 -2.32324251583E-08 -2.48736086568E-08 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