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 2.10000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 0.00000000000 2.20000000000 -4.04520510200 3P 3 1 6.00 0.00000000000 2.20000000000 -2.47137924500 4S 4 0 2.00 0.00000000000 2.20000000000 -0.30745066700 3D 3 2 1.00 0.00000000000 2.20000000000 -0.23765968500 4P 4 1 0.00 0.00000000000 2.20000000000 -0.10783747400 0 Version Number Sc Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 11.00000000000 Z valence -93.98900283190 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 849 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 4S 0 2.00 3D 2 1.00 4P 1 0.00 0.00000000000E+00 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If not zero, Qij's inside rinner are computed using qfcoef's 1 1.20000000000E+00 2 1.20000000000E+00 3 1.20000000000E+00 4 1.20000000000E+00 5 1.20000000000E+00 1 1 0 i j (l(j)) 2.49024939419E-01 Q_int 0.00000000000E+00 -7.26525993405E-12 -2.95599204964E-11 -6.76548110482E-11 -1.22351656946E-10 -1.94484218629E-10 -2.84919471251E-10 -3.94558826255E-10 -5.24339396387E-10 -6.75235305644E-10 -8.48259045742E-10 -1.04446288073E-09 -1.26494030141E-09 -1.51082753138E-09 -1.78330508639E-09 -2.08359938894E-09 -2.41298444009E-09 -2.77278355038E-09 -3.16437113202E-09 -3.58917455439E-09 -4.04867606519E-09 -4.54441477942E-09 -5.07798873853E-09 -5.65105704242E-09 -6.26534205643E-09 -6.92263169639E-09 -7.62478179409E-09 -8.37371854616E-09 -9.17144104918E-09 -1.00200239241E-08 -1.09216200332E-08 -1.18784632920E-08 -1.28928715812E-08 -1.39672497600E-08 -1.51040927859E-08 -1.63059889437E-08 -1.75756231885E-08 -1.89157806057E-08 -2.03293499925E-08 -2.18193275652E-08 -2.33888207965E-08 -2.50410523875E-08 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