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 1.80000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4S 4 0 2.00 0.00000000000 1.80000000000 -4.29664549100 4P 4 1 6.00 0.00000000000 2.00000000000 -2.54376164600 4D 4 2 4.00 0.00000000000 2.20000000000 -0.23599012100 5S 5 0 1.00 0.00000000000 1.80000000000 -0.30882674400 5P 5 1 0.00 0.00000000000 2.00000000000 -0.08998504400 0 Version Number Nb Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 13.00000000000 Z valence -117.26460211100 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 887 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 2.00 4P 1 6.00 4D 2 4.00 5S 0 1.00 5P 1 0.00 0.00000000000E+00 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-2.82546810521E-04 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 1.05476575699E+00 1 2 -2.20922239714E-01 2 2 1.73722745058E-01 3 3 1.00316135970E+01 3 4 1.11441611661E+01 4 4 1.35321799403E+01 5 5 3.91900238318E+01 5 6 1.12881412267E+01 6 6 3.50195204366E+00 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.00000000000E+00 2 1.00000000000E+00 3 1.00000000000E+00 4 1.00000000000E+00 5 1.00000000000E+00 1 1 0 i j (l(j)) -3.21768978699E-01 Q_int 0.00000000000E+00 -5.22694962745E-12 -2.12667154152E-11 -4.86738661338E-11 -8.80251985033E-11 -1.39920556706E-10 -2.04983681060E-10 -2.83863086884E-10 -3.77232974597E-10 -4.85794172156E-10 -6.10275110962E-10 -7.51432836398E-10 -9.10054054219E-10 -1.08695621404E-09 -1.28298863122E-09 -1.49903364849E-09 -1.73600783872E-09 -1.99486325020E-09 -2.27658869606E-09 -2.58221108917E-09 -2.91279682433E-09 -3.26945320918E-09 -3.65332994574E-09 -4.06562066413E-09 -4.50756451055E-09 -4.98044779109E-09 -5.48560567367E-09 -6.02442394979E-09 -6.59834085849E-09 -7.20884897444E-09 -7.85749716252E-09 -8.54589260120E-09 -9.27570287707E-09 -1.00486581531E-08 -1.08665534128E-08 -1.17312507840E-08 -1.26446819432E-08 -1.36088506052E-08 -1.46258350998E-08 -1.56977910391E-08 -1.68269540780E-08 -1.80156427718E-08 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