Generated using Vanderbilt code, version 7 3 5 Author: unknown Generation date: 10 6 2004 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.60000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 10.00000000000 1.70000000000 -1.02673213888 3P 3 1 3.00 10.00000000000 1.70000000000 -0.40474519325 0 Version Number P Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 5.00000000000 Z valence -17.52409763433 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 903 Number of points in mesh 2 5 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 3.00 0.00000000000E+00 1.02169263909E-06 2.06055618223E-06 3.11687920930E-06 4.19095515016E-06 5.28308236614E-06 6.39356423293E-06 7.52270922487E-06 8.67083100059E-06 9.83824849021E-06 1.10252859838E-05 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5.81682079916E-01 5.99101287445E-01 6.23133215903E-01 6.58775590385E-01 7.11357158513E-01 7.86056899628E-01 8.87208447473E-01 1.01736198132E+00 1.17609595790E+00 1.35860960794E+00 1.55419391270E+00 1.74478792724E+00 1.90399886855E+00 1.99722657888E+00 1.98392493756E+00 1.82361349471E+00 1.48839364211E+00 1.00053237883E+00 4.42821035033E-01 4.79106583017E-02 -4.06672095418E-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 7 Number of nonzero Dij 1 1 1.50097581251E-02 1 2 3.86929986562E+00 2 2 -3.99842803372E+00 3 3 -5.59309342097E-01 3 4 2.38086219887E+00 4 4 -1.06420471373E+00 5 5 9.06817295774E-01 8 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)) -6.18335783012E-01 Q_int 0.00000000000E+00 -3.51142811409E-12 -1.42827611529E-11 -3.26800864852E-11 -5.90839170150E-11 -9.38897140347E-11 -1.37508428370E-10 -1.90367060446E-10 -2.52909239925E-10 -3.25595825593E-10 -4.08905526184E-10 -5.03335542872E-10 -6.09402234164E-10 -7.27641803972E-10 -8.58611013662E-10 -1.00288791889E-09 -1.16107263212E-09 -1.33378811158E-09 -1.52168097780E-09 -1.72542235841E-09 -1.94570876234E-09 -2.18326298438E-09 -2.43883504115E-09 -2.71320313953E-09 -3.00717467874E-09 -3.32158728707E-09 -3.65730989462E-09 -4.01524384321E-09 -4.39632403470E-09 -4.80152011908E-09 -5.23183772366E-09 -5.68831972485E-09 -6.17204756387E-09 -6.68414260794E-09 -7.22576755857E-09 -7.79812790846E-09 -8.40247344876E-09 -9.04009982834E-09 -9.71235016689E-09 -1.04206167237E-08 -1.11663426240E-08 -1.19510236448E-08 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