Generated using Vanderbilt code, version 7 3 4 Author: unknown Generation date: 4 3 5 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.70000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 10.00000000000 1.70000000000 -1.02671200408 3P 3 1 3.00 10.00000000000 1.70000000000 -0.40474886945 0 Version Number P Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 5.00000000000 Z valence -12.82046233850 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 807 Number of points in mesh 2 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 3.00 0.00000000000E+00 2.82472060533E-06 5.69772586719E-06 8.61984114440E-06 1.15919059041E-05 1.46147739631E-05 1.76893137327E-05 2.08164084689E-05 2.39969565253E-05 2.72318716120E-05 3.05220830573E-05 3.38685360755E-05 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1.25353139617E-01 1.42011561748E-01 1.59763447636E-01 1.78624688964E-01 1.98604044168E-01 2.19701975315E-01 2.41909393061E-01 2.65206327385E-01 2.89560514937E-01 3.14925932854E-01 3.41241273115E-01 3.68428396783E-01 3.96390773286E-01 4.25011952120E-01 4.54154088094E-01 4.83656580422E-01 5.13334860326E-01 5.42979407555E-01 5.72355048013E-01 6.01200631268E-01 6.29229160473E-01 6.56128496284E-01 6.81562723273E-01 7.05174322593E-01 7.26587253278E-01 7.45411096447E-01 7.61246378315E-01 7.73691207955E-01 7.82349354515E-01 7.86839851301E-01 7.86808219349E-01 7.81939326331E-01 7.71971876973E-01 7.56714426943E-01 7.36062750912E-01 7.10018244965E-01 6.78706943927E-01 6.42398513752E-01 6.01524436652E-01 5.56694318860E-01 5.08709052414E-01 4.58569226547E-01 4.07476943603E-01 3.56828850581E-01 3.08197964504E-01 2.63301609745E-01 2.23952666916E-01 1.91991330889E-01 1.69194776986E-01 1.57162658314E-01 1.57177243273E-01 1.70038457524E-01 1.95876176600E-01 2.33945082242E-01 2.82411308101E-01 3.38145227200E-01 3.96541083919E-01 4.51391885645E-01 4.94856818557E-01 5.17568178242E-01 5.08934484438E-01 4.57704815582E-01 3.52863906921E-01 1.84924609800E-01 -5.23320378616E-02 -3.59657246050E-01 -7.29736705459E-01 -1.14438260135E+00 -1.57190999024E+00 -1.96541660678E+00 -2.26318037565E+00 -2.39312845847E+00 -2.28442377912E+00 -1.89074532170E+00 -1.23254090741E+00 -4.64463605794E-01 -1.99833330165E-02 2.07811948589E-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 9 Number of nonzero Dij 1 1 3.42519815389E-01 1 2 2.98129952763E+00 2 2 -3.39417437576E+00 3 3 -3.95035611397E-01 3 4 2.16665941174E+00 4 4 -1.38654491208E+00 5 5 4.63059912373E+00 5 6 -6.71247346240E+00 6 6 9.61843125974E+00 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)) -5.68971462009E-01 Q_int 0.00000000000E+00 -1.97615305530E-11 -8.04030795053E-11 -1.84021305246E-10 -3.32796903394E-10 -5.28997705132E-10 -7.74981885794E-10 -1.07320128758E-09 -1.42620486039E-09 -1.83664222489E-09 -2.30726736213E-09 -2.84094243407E-09 -3.44064173970E-09 -4.10945581138E-09 -4.85059565634E-09 -5.66739714846E-09 -6.56332557556E-09 -7.54198034752E-09 -8.60709987103E-09 -9.76256659670E-09 -1.10124122444E-08 -1.23608232135E-08 -1.38121461837E-08 -1.53708939141E-08 -1.70417512462E-08 -1.88295813194E-08 -2.07394320050E-08 -2.27765425672E-08 -2.49463505588E-08 -2.72544989593E-08 -2.97068435653E-08 -3.23094606395E-08 -3.50686548301E-08 -3.79909673678E-08 -4.10831845515E-08 -4.43523465318E-08 -4.78057564032E-08 -5.14509896160E-08 -5.52959037175E-08 -5.93486484367E-08 -6.36176761211E-08 -6.81117525410E-08 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