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 2.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 5S 5 0 2.00 0.00000000000 1.45000000000 -5.89459536400 5P 5 1 6.00 0.00000000000 1.50000000000 -3.25519312900 5D 5 2 3.90 0.00000000000 1.70000000000 -0.40426503100 6S 6 0 2.00 0.00000000000 1.45000000000 -0.48473985600 6P 6 1 0.00 0.00000000000 1.50000000000 -0.14728985000 0 Version Number W Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 14.00000000000 Z valence -158.27025511800 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 3 Max angular momentum component 923 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 3.90 6S 0 2.00 6P 1 0.00 0.00000000000E+00 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3.92319353588E-02 1.70934958811E-03 7.05408822593E-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 13 Number of nonzero Dij 1 1 -2.68412011402E+00 1 2 2.19239898665E-01 1 3 -1.43540056590E+00 2 2 -6.12346122417E+00 2 3 -5.48991024324E+00 3 3 -7.81979446249E+00 4 4 -3.53135536088E+00 4 5 -1.22119597361E+00 5 5 -1.41304102824E+00 6 6 -1.44307159548E+00 6 7 -5.24573564012E-01 7 7 1.81530030009E+00 8 8 2.75249083683E+00 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.35000000000E+00 2 1.35000000000E+00 3 1.35000000000E+00 4 1.35000000000E+00 5 1.35000000000E+00 6 1.35000000000E+00 7 1.35000000000E+00 1 1 0 i j (l(j)) -2.05775748688E-01 Q_int 0.00000000000E+00 -8.95310894847E-13 -3.64272154240E-12 -8.33722261561E-12 -1.50776121564E-11 -2.39666359477E-11 -3.51111328812E-11 -4.86221854950E-11 -6.46152758629E-11 -8.32104470223E-11 -1.04532470134E-10 -1.28711017575E-10 -1.55880842172E-10 -1.86181962791E-10 -2.19759856497E-10 -2.56765657534E-10 -2.97356363336E-10 -3.41695047834E-10 -3.89951082312E-10 -4.42300364066E-10 -4.98925553149E-10 -5.60016317472E-10 -6.25769586569E-10 -6.96389814313E-10 -7.72089250903E-10 -8.53088224445E-10 -9.39615432454E-10 -1.03190824364E-09 -1.13021301032E-09 -1.23478539180E-09 -1.34589068923E-09 -1.46380419212E-09 -1.58881153716E-09 -1.72120907955E-09 -1.86130427748E-09 -2.00941609010E-09 -2.16587538937E-09 -2.33102538652E-09 -2.50522207341E-09 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