Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 23 7 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 -4.28857322000 4P 4 1 6.00 0.00000000000 2.00000000000 -2.53515560400 4D 4 2 4.00 0.00000000000 2.20000000000 -0.22460618300 5S 5 0 1.00 0.00000000000 1.80000000000 -0.29497692500 5P 5 1 0.00 0.00000000000 2.00000000000 -0.07976880100 0 Version Number Nb Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 13.00000000000 Z valence -117.12559515400 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 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 9.31103864960E-05 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-2.81742240350E-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 1.04430232838E+00 1 2 -2.36384799768E-01 2 2 1.46211309450E-01 3 3 9.91562916863E+00 3 4 1.10753640861E+01 4 4 1.35164391711E+01 5 5 3.92915525362E+01 5 6 1.09697546297E+01 6 6 3.30809204134E+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)) -3.25923903588E-01 Q_int 0.00000000000E+00 -5.19668003193E-12 -2.11435585226E-11 -4.83919926999E-11 -8.75154390176E-11 -1.39110267922E-10 -2.03796607613E-10 -2.82219217814E-10 -3.75048394609E-10 -4.82980907415E-10 -6.06740969241E-10 -7.47081241373E-10 -9.04783873702E-10 -1.08066158194E-09 -1.27555876301E-09 -1.49035264995E-09 -1.72595450767E-09 -1.98331087112E-09 -2.26340482713E-09 -2.56725734167E-09 -2.89592863397E-09 -3.25051959918E-09 -3.63217328132E-09 -4.04207639815E-09 -4.48146091986E-09 -4.95160570349E-09 -5.45383818490E-09 -5.98953613040E-09 -6.56012945009E-09 -7.16710207504E-09 -7.81199390056E-09 -8.49640279786E-09 -9.22198669644E-09 -9.99046573972E-09 -1.08036245165E-08 -1.16633143708E-08 -1.25714557926E-08 -1.35300408932E-08 -1.45411359666E-08 -1.56068841416E-08 -1.67295081263E-08 -1.79113130492E-08 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