Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 13 5 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 3S 3 0 2.00 0.00000000000 1.70000000000 -3.46110922200 3P 3 1 6.00 0.00000000000 1.80000000000 -2.05857821200 4S 4 0 2.00 0.00000000000 1.70000000000 -0.27681999200 3D 3 2 0.00 0.00000000000 2.00000000000 -0.14307957100 0 Version Number Ca Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 10.00000000000 Z valence -74.78527912240 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 845 Number of points in mesh 4 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 6.00 4S 0 2.00 3D 2 0.00 0.00000000000E+00 2.11854045400E-06 4.27329440039E-06 6.46488085830E-06 8.69392942809E-06 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9.68207972199E-01 1.01967675958E+00 1.06621853028E+00 1.10734252896E+00 1.14270406582E+00 1.17214165017E+00 1.19571082605E+00 1.21371027528E+00 1.22669430479E+00 1.23546424307E+00 1.24102962376E+00 1.24452856353E+00 1.24709577764E+00 1.24966680647E+00 1.25270911305E+00 1.25587609217E+00 1.25759067251E+00 1.25458395617E+00 1.24144538001E+00 1.21029007807E+00 1.15072488219E+00 1.05036804138E+00 9.10877695288E-01 7.25862146105E-01 4.98746174746E-01 2.53054627465E-01 5.32593193823E-02 -2.92070971494E-03 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 1.32345555455E-01 1 2 -3.96016821606E-01 2 2 -5.88141781583E-01 3 3 3.58156045108E+00 3 4 5.31579759284E+00 4 4 7.79763852831E+00 5 5 4.11172617588E+01 5 6 4.70582023137E+00 6 6 5.32808444895E-01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.50000000000E+00 2 1.50000000000E+00 3 1.50000000000E+00 4 1.50000000000E+00 5 1.50000000000E+00 1 1 0 i j (l(j)) -2.77136283659E-01 Q_int 0.00000000000E+00 -1.64937316502E-11 -6.71074952179E-11 -1.53591242224E-10 -2.77765064871E-10 -4.41521782027E-10 -6.46829617236E-10 -8.95734971978E-10 -1.19036529751E-09 -1.53293206876E-09 -1.92573386378E-09 -2.37115955255E-09 -2.87169159883E-09 -3.42990947920E-09 -4.04849322310E-09 -4.73022707844E-09 -5.47800330687E-09 -6.29482611339E-09 -7.18381571498E-09 -8.14821255309E-09 -9.19138165498E-09 -1.03168171491E-08 -1.15281469401E-08 -1.28291375484E-08 -1.42236991212E-08 -1.57158906195E-08 -1.73099251886E-08 -1.90101757174E-08 -2.08211805938E-08 -2.27476496626E-08 -2.47944703933E-08 -2.69667142648E-08 -2.92696433751E-08 -3.17087172823E-08 -3.42896000877E-08 -3.70181677663E-08 -3.99005157560E-08 -4.29429668123E-08 -4.61520791396E-08 -4.95346548073E-08 -5.30977484614E-08 -5.68486763418E-08 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