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 4S 4 0 2.00 0.00000000000 1.80000000000 -4.29170630700 4P 4 1 6.00 0.00000000000 2.00000000000 -2.53726946200 4D 4 2 4.00 0.00000000000 2.20000000000 -0.22346874800 5S 5 0 1.00 0.00000000000 1.80000000000 -0.29266359100 5P 5 1 0.00 0.00000000000 2.00000000000 -0.08163975400 0 Version Number Nb Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 13.00000000000 Z valence -117.18509514400 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 887 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 2.00 4P 1 6.00 4D 2 4.00 5S 0 1.00 5P 1 0.00 0.00000000000E+00 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-2.82112070403E-04 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 1.04718012151E+00 1 2 -2.28340499103E-01 2 2 1.68033274973E-01 3 3 9.92725185770E+00 3 4 1.11012731169E+01 4 4 1.35587217716E+01 5 5 3.92196672864E+01 5 6 1.10329959420E+01 6 6 3.34932820116E+00 6 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)) -3.27899602932E-01 Q_int 0.00000000000E+00 -5.16996765088E-12 -2.10348747498E-11 -4.81432443950E-11 -8.70655853148E-11 -1.38395202445E-10 -2.02749036355E-10 -2.80768532524E-10 -3.73120541525E-10 -4.80498251190E-10 -6.03622151870E-10 -7.43241035962E-10 -9.00133032891E-10 -1.07510668078E-09 -1.26900203613E-09 -1.48269182273E-09 -1.71708262137E-09 -1.97311610152E-09 -2.25177029669E-09 -2.55406092478E-09 -2.88104275521E-09 -3.23381102423E-09 -3.61350290029E-09 -4.02129900108E-09 -4.45842496414E-09 -4.92615307282E-09 -5.42580393959E-09 -5.95874824866E-09 -6.52640855999E-09 -7.13026117684E-09 -7.77183807904E-09 -8.45272892428E-09 -9.17458311984E-09 -9.93911196714E-09 -1.07480908817E-08 -1.16033616911E-08 -1.25068350135E-08 -1.34604927201E-08 -1.44663904838E-08 -1.55266604169E-08 -1.66435138022E-08 -1.78192439193E-08 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