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 -1.03435288739 3P 3 1 3.00 10.00000000000 1.70000000000 -0.41197480387 0 Version Number P Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PZ B88 P86 BP Exchange-Correlation functional 5.00000000000 Z valence -12.87030376630 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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1.49121344423E-01 1.66371271188E-01 1.84707734938E-01 2.04144822417E-01 2.24689424249E-01 2.46340080056E-01 2.69085732664E-01 2.92904410822E-01 3.17761828630E-01 3.43609932955E-01 3.70385392547E-01 3.98008067678E-01 4.26379465151E-01 4.55381226853E-01 4.84873670478E-01 5.14694443631E-01 5.44657325183E-01 5.74551254005E-01 6.04139633643E-01 6.33160014479E-01 6.61324223021E-01 6.88319056826E-01 7.13807636266E-01 7.37431550532E-01 7.58813904076E-01 7.77563410437E-01 7.93279653439E-01 8.05559646008E-01 8.14005813030E-01 8.18235483085E-01 8.17891983837E-01 8.12657354890E-01 8.02266677351E-01 7.86523916374E-01 7.65319108469E-01 7.38646584342E-01 7.06623812267E-01 6.69510239605E-01 6.27725357540E-01 5.81864945138E-01 5.32714239138E-01 4.81256457718E-01 4.28674858364E-01 3.76346179006E-01 3.25823075867E-01 2.78802917533E-01 2.37080173090E-01 2.02479631971E-01 1.76767880869E-01 1.61540988946E-01 1.58087197545E-01 1.67224867451E-01 1.89117949708E-01 2.23074185280E-01 2.67335062361E-01 3.18871619191E-01 3.73206406852E-01 4.24289524501E-01 4.64465349160E-01 4.84576146774E-01 4.74258303930E-01 4.22495159781E-01 3.18494888645E-01 1.52959041914E-01 -8.02086955716E-02 -3.81741621296E-01 -7.44457054387E-01 -1.15049588469E+00 -1.56874248213E+00 -1.95313207747E+00 -2.24304011380E+00 -2.36767613562E+00 -2.25748013068E+00 -1.86702618834E+00 -1.21660298030E+00 -4.58564699752E-01 -1.98865811479E-02 2.14072188113E-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 3.44991052150E-01 1 2 2.98282199516E+00 2 2 -3.37800282238E+00 3 3 -3.58946911158E-01 3 4 2.12677359158E+00 4 4 -1.32808569904E+00 5 5 4.63739324784E+00 5 6 -6.72940550113E+00 6 6 9.65690302469E+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)) -5.69678264647E-01 Q_int 0.00000000000E+00 -1.95209707726E-11 -7.94243219596E-11 -1.81781189045E-10 -3.28745721747E-10 -5.22558144636E-10 -7.65547926661E-10 -1.06013706342E-09 -1.40884347611E-09 -1.81428453121E-09 -2.27918068519E-09 -2.80635925855E-09 -3.39875834374E-09 -4.05943085166E-09 -4.79154870153E-09 -5.59840715923E-09 -6.48342932916E-09 -7.45017080513E-09 -8.50232448574E-09 -9.64372556001E-09 -1.08783566692E-08 -1.22103532512E-08 -1.36440090728E-08 -1.51837819589E-08 -1.68342997219E-08 -1.86003663016E-08 -2.04869681209E-08 -2.24992806657E-08 -2.46426752970E-08 -2.69227263017E-08 -2.93452181930E-08 -3.19161532665E-08 -3.46417594234E-08 -3.75284982671E-08 -4.05830734863E-08 -4.38124395310E-08 -4.72238105945E-08 -5.08246699101E-08 -5.46227793747E-08 -5.86261895095E-08 -6.28432497711E-08 -6.72826192230E-08 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