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 1.40000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 5S 5 0 2.00 0.00000000000 1.35000000000 -7.11600450700 5P 5 1 6.00 0.00000000000 1.45000000000 -4.11821172000 5D 5 2 5.50 0.00000000000 1.45000000000 -0.80892285800 6S 6 0 2.00 0.00000000000 1.35000000000 -0.73501603400 6P 6 1 0.00 0.00000000000 1.45000000000 -0.31513664200 0 Version Number Os Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 16.00000000000 Z valence -197.45714768200 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 3 Max angular momentum component 983 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 5.50 6S 0 2.00 6P 1 0.00 0.00000000000E+00 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4.06502292946E-02 3.02862299379E-02 1.82921475750E-02 4.52199822055E-03 -1.11758685000E-02 -2.89577916744E-02 -4.89835289558E-02 -7.14146468482E-02 -9.64125220128E-02 -1.24135897078E-01 -1.54737932825E-01 -1.88362691808E-01 -2.25140987719E-01 -2.65185529271E-01 -3.08585288661E-01 -3.55399021519E-01 -4.05647870040E-01 -4.59306982251E-01 -5.16296090257E-01 -5.76468998844E-01 -6.39601952192E-01 -7.05380866658E-01 -7.73387441731E-01 -8.43084196148E-01 -9.13798511900E-01 -9.84705818680E-01 -1.05481210145E+00 -1.12293597782E+00 -1.18769065494E+00 -1.24746614914E+00 -1.30041221951E+00 -1.34442253669E+00 -1.37712066185E+00 -1.39584845046E+00 -1.39765749822E+00 -1.37930420447E+00 -1.33724891858E+00 -1.26765942677E+00 -1.16641870992E+00 -1.02913640342E+00 -8.51162686507E-01 -6.21970482601E-01 -3.93014415545E-01 -1.62942698903E-01 6.52561703382E-02 2.88119467519E-01 5.01701198943E-01 7.01564677730E-01 8.82814883945E-01 1.04014602279E+00 1.16795721405E+00 1.26051265975E+00 1.31221708173E+00 1.31799266774E+00 1.27385350611E+00 1.17768741872E+00 1.03038090627E+00 8.37345572155E-01 6.10643200741E-01 3.71914684018E-01 1.55878755813E-01 2.00830338858E-02 -1.24897623453E-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 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 12 Number of nonzero Dij 1 1 -5.28879666410E+00 1 2 1.43245325371E+00 2 2 -1.17936309185E+01 3 3 -7.19047804915E+00 3 4 -1.73823588811E+00 4 4 -1.00417264188E+01 5 5 -6.02289421850E+00 5 6 1.97095625042E+00 6 6 2.43940689629E+01 7 7 4.58509560215E+00 7 8 1.03890042017E+01 8 8 2.24402474963E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.15000000000E+00 2 1.15000000000E+00 3 1.15000000000E+00 4 1.15000000000E+00 5 1.15000000000E+00 6 1.15000000000E+00 7 1.15000000000E+00 1 1 0 i j (l(j)) -5.39661168803E-01 Q_int 0.00000000000E+00 -5.62384559922E-13 -2.28750356962E-12 -5.23398898081E-12 -9.46278311525E-12 -1.50372224040E-11 -2.20231240564E-11 -3.04888757589E-11 -4.05055285099E-11 -5.21468926952E-11 -6.54896375195E-11 -8.06133939058E-11 -9.76008609842E-11 -1.16537916293E-10 -1.37513729816E-10 -1.60620882000E-10 -1.85955485868E-10 -2.13617313389E-10 -2.43709926243E-10 -2.76340811127E-10 -3.11621519768E-10 -3.49667813791E-10 -3.90599814624E-10 -4.34542158605E-10 -4.81624157461E-10 -5.31979964363E-10 -5.85748745729E-10 -6.43074858980E-10 -7.04108036461E-10 -7.69003575717E-10 -8.37922536367E-10 -9.11031943780E-10 -9.88504999800E-10 -1.07052130076E-09 -1.15726706301E-09 -1.24893535629E-09 -1.34572634508E-09 -1.44784753837E-09 -1.55551404801E-09 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