Generated using Vanderbilt code, version 7 3 5 Author: unknown Generation date: 20 6 2004 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.60000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 10.00000000000 1.70000000000 -1.03015496458 3P 3 1 3.00 10.00000000000 1.70000000000 -0.40774343239 0 Version Number P Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW GGX GGC PW91 Exchange-Correlation functional 5.00000000000 Z valence -17.57767183737 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 903 Number of points in mesh 2 5 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 3.00 0.00000000000E+00 1.02169263909E-06 2.06055618223E-06 3.11687920930E-06 4.19095515016E-06 5.28308236614E-06 6.39356423293E-06 7.52270922487E-06 8.67083100059E-06 9.83824849021E-06 1.10252859838E-05 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5.75704646051E-01 5.93518256090E-01 6.17927001069E-01 6.53918533357E-01 7.06811292047E-01 7.81774448137E-01 8.83133357105E-01 1.01343281385E+00 1.17225050080E+00 1.35479152641E+00 1.55036165918E+00 1.74092587916E+00 1.90013019614E+00 1.99342653535E+00 1.98033192368E+00 1.82043312814E+00 1.48587181951E+00 9.98907025164E-01 4.42130231524E-01 4.78632014893E-02 -4.07883803019E-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 7 Number of nonzero Dij 1 1 1.45517968379E-02 1 2 3.86217377207E+00 2 2 -3.95655751753E+00 3 3 -5.07606727730E-01 3 4 2.33538068154E+00 4 4 -1.02408161635E+00 5 5 9.41382997396E-01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.10000000000E+00 2 1.10000000000E+00 3 1.10000000000E+00 4 1.10000000000E+00 5 1.10000000000E+00 1 1 0 i j (l(j)) -6.18885029815E-01 Q_int 0.00000000000E+00 -3.51572085839E-12 -1.43002219238E-11 -3.27200381090E-11 -5.91561474978E-11 -9.40044948367E-11 -1.37676533341E-10 -1.90599785447E-10 -2.53218423158E-10 -3.25993868662E-10 -4.09405415919E-10 -5.03950873933E-10 -6.10147232463E-10 -7.28531350934E-10 -8.59660671358E-10 -1.00411395607E-09 -1.16249205116E-09 -1.33541867645E-09 -1.52354124296E-09 -1.72753169877E-09 -1.94808740430E-09 -2.18593203796E-09 -2.44181653328E-09 -2.71652004850E-09 -3.01085096988E-09 -3.32564794972E-09 -3.66178098041E-09 -4.02015250565E-09 -4.40169857023E-09 -4.80739000953E-09 -5.23823368027E-09 -5.69527373377E-09 -6.17959293332E-09 -6.69231401701E-09 -7.23460110778E-09 -7.80766117204E-09 -8.41274552883E-09 -9.05115141095E-09 -9.72422358006E-09 -1.04333559975E-08 -1.11799935527E-08 -1.19656338513E-08 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