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 -5.88060743600 5P 5 1 6.00 0.00000000000 1.50000000000 -3.24310012100 5D 5 2 3.90 0.00000000000 1.70000000000 -0.39155242900 6S 6 0 2.00 0.00000000000 1.45000000000 -0.47231555900 6P 6 1 0.00 0.00000000000 1.50000000000 -0.13689874700 0 Version Number W Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 14.00000000000 Z valence -158.10904562700 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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4.67251845975E-01 5.75754475620E-01 6.79437478941E-01 7.76392676250E-01 8.64647145537E-01 9.42213057094E-01 1.00715055802E+00 1.05764497103E+00 1.09209934787E+00 1.10924301714E+00 1.10825619542E+00 1.08890988479E+00 1.05171913693E+00 9.98106197291E-01 9.33894908197E-01 8.32100431574E-01 7.04492153735E-01 5.59301196569E-01 4.06816696031E-01 2.59466154897E-01 1.31690000071E-01 3.96316925440E-02 1.67479172485E-03 6.85567235613E-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 -2.68194917781E+00 1 2 -2.81433990800E-01 1 3 1.30747324173E+00 2 2 -6.00318540696E+00 2 3 -5.39684834328E+00 3 3 -7.64246205498E+00 4 4 -3.51465301363E+00 4 5 -1.21737043598E+00 5 5 -1.43545334692E+00 6 6 -1.45184672368E+00 6 7 -5.28715017606E-01 7 7 1.88502902806E+00 8 8 2.88418315468E+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)) -2.18159446658E-01 Q_int 0.00000000000E+00 -9.49297229510E-13 -3.86237393958E-12 -8.83994864393E-12 -1.59867768057E-11 -2.54117996740E-11 -3.72282984167E-11 -5.15540537357E-11 -6.85115111563E-11 -8.82279521887E-11 -1.10835671567E-10 -1.36472160782E-10 -1.65280298117E-10 -1.97408545433E-10 -2.33011151915E-10 -2.72248365047E-10 -3.15286649047E-10 -3.62298911040E-10 -4.13464735226E-10 -4.68970625328E-10 -5.29010255613E-10 -5.93784730775E-10 -6.63502854998E-10 -7.38381410515E-10 -8.18645445996E-10 -9.04528575106E-10 -9.96273285590E-10 -1.09413125925E-09 -1.19836370318E-09 -1.30924169271E-09 -1.42704652637E-09 -1.55207009333E-09 -1.68461525389E-09 -1.82499623318E-09 -1.97353902880E-09 -2.13058183279E-09 -2.29647546838E-09 -2.47158384208E-09 -2.65628441169E-09 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