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 2.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 5S 5 0 2.00 0.00000000000 1.40000000000 -5.36691758000 5P 5 1 6.00 0.00000000000 1.50000000000 -2.89713302000 5D 5 2 3.00 0.00000000000 1.70000000000 -0.26616252200 6S 6 0 2.00 0.00000000000 1.40000000000 -0.40203793300 6P 6 1 0.00 0.00000000000 1.50000000000 -0.10024415500 0 Version Number Ta Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 13.00000000000 Z valence -140.98416895300 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 3 Max angular momentum component 921 Number of points in mesh 5 7 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5S 0 2.00 5P 1 6.00 5D 2 3.00 6S 0 2.00 6P 1 0.00 0.00000000000E+00 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2.54759829777E-01 1.80137313466E-01 1.03038606937E-01 3.82282645693E-02 4.08233701895E-03 6.27493305477E-04 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 10 Number of nonzero Dij 1 1 -3.34468121380E+00 1 2 9.42896973263E-01 2 2 -2.87247944851E+00 3 3 -4.24506034888E+00 3 4 -1.66794106657E+00 4 4 -2.10321975352E+00 5 5 -2.61769589784E+00 5 6 6.13581061788E-01 6 6 -2.58517699432E-01 7 7 1.11202586648E+00 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.30000000000E+00 2 1.30000000000E+00 3 1.30000000000E+00 4 1.30000000000E+00 5 1.30000000000E+00 6 1.30000000000E+00 7 1.30000000000E+00 1 1 0 i j (l(j)) -3.05162003370E-01 Q_int 0.00000000000E+00 -1.44855280722E-12 -5.89367843787E-12 -1.34890654115E-11 -2.43945623145E-11 -3.87764049129E-11 -5.68074513470E-11 -7.86674256920E-11 -1.04543170175E-10 -1.34628906358E-10 -1.69126505584E-10 -2.08245769039E-10 -2.52204717733E-10 -3.01229892770E-10 -3.55556666260E-10 -4.15429563242E-10 -4.81102595003E-10 -5.52839604197E-10 -6.30914622169E-10 -7.15612238911E-10 -8.07227986103E-10 -9.06068733667E-10 -1.01245310034E-09 -1.12671187875E-09 -1.24918847542E-09 -1.38023936642E-09 -1.52023456895E-09 -1.66955812961E-09 -1.82860862986E-09 -1.99779970930E-09 -2.17756060732E-09 -2.36833672384E-09 -2.57059019978E-09 -2.78480051796E-09 -3.01146512506E-09 -3.25110007547E-09 -3.50424069781E-09 -3.77144228476E-09 -4.05328080720E-09 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