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 -1.27033808398 3P 3 1 4.00 10.00000000000 1.70000000000 -0.52273320877 0 Version Number S Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 6.00000000000 Z valence -20.17064828856 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 811 Number of points in mesh 2 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 4.00 0.00000000000E+00 2.64817556750E-06 5.34161800049E-06 8.08110107287E-06 1.08674117851E-05 1.37013505904E-05 1.65837316244E-05 1.95153829396E-05 2.24971467425E-05 2.55298796362E-05 2.86144528662E-05 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1.32370297363E-03 1.57216915704E-03 1.84822073201E-03 2.15443727918E-03 2.49361523551E-03 2.86878455149E-03 3.28322588621E-03 3.74048926414E-03 4.24441402166E-03 4.79914910483E-03 5.40917576215E-03 6.07933051793E-03 6.81482979395E-03 7.62129594530E-03 8.50478431222E-03 9.47181172218E-03 1.05293863334E-02 1.16850385381E-02 1.29468534525E-02 1.43235039586E-02 1.58242856348E-02 1.74591518118E-02 1.92387501108E-02 2.11744591965E-02 2.32784263198E-02 2.55636045921E-02 2.80437906880E-02 3.07336613926E-02 3.36488100371E-02 3.68057806735E-02 4.02221008287E-02 4.39163115369E-02 4.79079936582E-02 5.22177903742E-02 5.68674240412E-02 6.18797071239E-02 6.72785451000E-02 7.30889307833E-02 7.93369282155E-02 8.60496438491E-02 9.32551843388E-02 1.00982597814E-01 1.09261796600E-01 1.18123459827E-01 1.27598911354E-01 1.37719972433E-01 1.48518783853E-01 1.60027596400E-01 1.72278523729E-01 1.85303256423E-01 1.99132731889E-01 2.13796756517E-01 2.29323576666E-01 2.45739393812E-01 2.63067820416E-01 2.81329273168E-01 3.00540298662E-01 3.20712831829E-01 3.41853379411E-01 3.63962134279E-01 3.87032011655E-01 4.11047616654E-01 4.35984137088E-01 4.61806174649E-01 4.88466511649E-01 5.15904833520E-01 5.44046408286E-01 5.72800751681E-01 6.02060286837E-01 6.31699036337E-01 6.61571366955E-01 6.91510834996E-01 7.21329168287E-01 7.50815444454E-01 7.79735517705E-01 8.07831771807E-01 8.34823265029E-01 8.60406363820E-01 8.84255949910E-01 9.06027305138E-01 9.25358783583E-01 9.41875374323E-01 9.55193276470E-01 9.64925585172E-01 9.70689199649E-01 9.72113029570E-01 9.68847574270E-01 9.60575893490E-01 9.47025967317E-01 9.27984359337E-01 9.03311042978E-01 8.72955135226E-01 8.36971182382E-01 7.95535486635E-01 7.48961813657E-01 6.97715615231E-01 6.42425708204E-01 5.83892105690E-01 5.23088463621E-01 4.61157367266E-01 3.99396448295E-01 3.39233159068E-01 2.82185904617E-01 2.29809270500E-01 1.83621249501E-01 1.45010836375E-01 1.15125111810E-01 9.47361741787E-02 8.40900435800E-02 8.27421503539E-02 8.93873133053E-02 1.01696392664E-01 1.16177089554E-01 1.28082753414E-01 1.31400336265E-01 1.18956539185E-01 8.26889385767E-02 1.41352526539E-02 -9.48032094087E-02 -2.50771816350E-01 -4.57510288479E-01 -7.14036796640E-01 -1.01253347011E+00 -1.33611120305E+00 -1.65681463399E+00 -1.93451423896E+00 -2.11776785193E+00 -2.14838355006E+00 -1.97236761436E+00 -1.56133702120E+00 -9.50315967416E-01 -3.01997901670E-01 2.72887674572E-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 9 Number of nonzero Dij 1 1 2.70984702918E-01 1 2 2.53495500996E+00 2 2 -3.27964183418E+00 3 3 6.68898966999E-01 3 4 5.50974848386E-01 4 4 -9.59050109264E-02 5 5 6.75960604653E+00 5 6 -8.81979059171E+00 6 6 1.14286254119E+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)) -5.37362971031E-01 Q_int 0.00000000000E+00 -3.02242808283E-11 -1.22972522179E-10 -2.81451459035E-10 -5.08996357127E-10 -8.09075751677E-10 -1.18529635478E-09 -1.64140813730E-09 -2.18130959148E-09 -2.80905318045E-09 -3.52885098131E-09 -4.34508052845E-09 -5.26229086419E-09 -6.28520880393E-09 -7.41874542334E-09 -8.66800277534E-09 -1.00382808449E-08 -1.15350847499E-08 -1.31641321969E-08 -1.49313612001E-08 -1.68429380738E-08 -1.89052657063E-08 -2.11249921269E-08 -2.35090193745E-08 -2.60645126797E-08 -2.87989099701E-08 -3.17199317115E-08 -3.48355910953E-08 -3.81542045849E-08 -4.16844028337E-08 -4.54351419872E-08 -4.94157153827E-08 -5.36357656613E-08 -5.81052973044E-08 -6.28346896126E-08 -6.78347101394E-08 -7.31165285970E-08 -7.86917312512E-08 -8.45723358207E-08 -9.07708069000E-08 -9.73000719232E-08 -1.04173537687E-07 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