Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 15 6 15 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.55000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 0.00000000000 1.55000000000 -7.98187838900 3P 3 1 6.00 0.00000000000 1.55000000000 -5.49972337000 3D 3 2 5.00 0.00000000000 1.65000000000 -1.60357388100 4S 4 0 2.00 0.00000000000 1.55000000000 -1.05130664200 4P 4 1 0.00 0.00000000000 1.55000000000 -0.63846316700 0 Version Number Fe Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 16.00000000000 Z valence -248.49731013500 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 861 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 6.00 3D 2 5.00 4S 0 2.00 4P 1 0.00 0.00000000000E+00 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-3.82490925350E-01 -4.51569779211E-01 -5.22650504944E-01 -5.96386739446E-01 -6.73456349940E-01 -7.54484434060E-01 -8.39934347200E-01 -9.29961194662E-01 -1.02422322720E+00 -1.12164884634E+00 -1.22016120889E+00 -1.31636963276E+00 -1.40524860173E+00 -1.47984297599E+00 -1.53106479029E+00 -1.54768630845E+00 -1.51669090533E+00 -1.42422456298E+00 -1.25750598875E+00 -1.00821191017E+00 -6.78925695335E-01 -3.48420808020E-01 -8.48344862263E-02 2.63345865296E-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 0.00000000000E+00 0.00000000000E+00 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 -1.84495007108E-01 1 2 -1.65633406283E+00 2 2 2.92475807510E+00 3 3 8.93518374163E+00 3 4 -1.64126795620E+01 4 4 2.79584709719E+01 5 5 5.52503010849E+01 5 6 6.30803868837E+01 6 6 7.19077608458E+01 8 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)) 8.35426714671E-02 Q_int 0.00000000000E+00 -2.75523676785E-11 -1.12101398361E-10 -2.56570342442E-10 -4.63999618569E-10 -7.37551133461E-10 -1.08051275546E-09 -1.49630294718E-09 -1.98847556289E-09 -2.56072481622E-09 -3.21689042445E-09 -3.96096293520E-09 -4.79708924221E-09 -5.72957829660E-09 -6.76290702062E-09 -7.90172643073E-09 -9.15086797768E-09 -1.05153501107E-08 -1.20003850742E-08 -1.36113859445E-08 -1.53539739152E-08 -1.72339858403E-08 -1.92574820434E-08 -2.14307544025E-08 -2.37603347202E-08 -2.62530033889E-08 -2.89157983618E-08 -3.17560244398E-08 -3.47812628854E-08 -3.79993813758E-08 -4.14185443055E-08 -4.50472234522E-08 -4.88942090171E-08 -5.29686210543E-08 -5.72799213015E-08 -6.18379254262E-08 -6.66528157025E-08 -7.17351541331E-08 -7.70958960315E-08 -8.27464040815E-08 -8.86984628895E-08 -9.49642940473E-08 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