Generated using Vanderbilt code, version 7 3 5 Author: unknown Generation date: 9 6 2004 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 10.00000000000 1.80000000000 -4.29170630695 4P 4 1 6.00 10.00000000000 2.00000000000 -2.53726946229 4D 4 2 4.00 10.00000000000 2.20000000000 -0.22346874833 5S 5 0 1.00 10.00000000000 1.80000000000 -0.29266359077 5P 5 1 0.00 10.00000000000 2.00000000000 -0.08163975362 0 Version Number Nb Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 13.00000000000 Z valence -117.18509514438 Total energy 0.0000000 0.0000000 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 1.03343436780E-06 2.08453385385E-06 3.15360041868E-06 4.24094118444E-06 5.34686852307E-06 6.47170014612E-06 7.61575919592E-06 8.77937433853E-06 9.96287985803E-06 1.11666157527E-05 1.23909278325E-05 1.36361678186E-05 1.49026934445E-05 1.61908685583E-05 1.75010632279E-05 1.88336538469E-05 2.01890232427E-05 2.15675607868E-05 2.29696625063E-05 2.43957311978E-05 2.58461765434E-05 2.73214152280E-05 2.88218710590E-05 3.03479750883E-05 3.19001657362E-05 3.34788889170E-05 3.50845981672E-05 3.67177547762E-05 3.83788279181E-05 4.00682947871E-05 4.17866407345E-05 4.35343594076E-05 4.53119528924E-05 4.71199318569E-05 4.89588156986E-05 5.08291326931E-05 5.27314201465E-05 5.46662245490E-05 5.66341017326E-05 5.86356170302E-05 6.06713454385E-05 6.27418717828E-05 6.48477908853E-05 6.69897077358E-05 6.91682376656E-05 7.13840065242E-05 7.36376508590E-05 7.59298180986E-05 7.82611667381E-05 8.06323665289E-05 8.30440986709E-05 8.54970560080E-05 8.79919432275E-05 9.05294770620E-05 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4.04027203335E-03 -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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