Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 13 4 15 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.40000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4S 4 0 2.00 0.00000000000 1.50000000000 -1.47981499300 4P 4 1 5.00 0.00000000000 1.50000000000 -0.57768709200 0 Version Number Br Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBX PBC PBE Exchange-Correlation functional 7.00000000000 Z valence -46.72738976780 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 879 Number of points in mesh 2 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 2.00 4P 1 5.00 0.00000000000E+00 1.21059454514E-06 2.44188251451E-06 3.69421763331E-06 4.96795967320E-06 6.26347455560E-06 7.58113445688E-06 8.92131791523E-06 1.02844099394E-05 1.16708021194E-05 1.30808927389E-05 1.45150868895E-05 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1.05772555802E-01 1.02286458680E-01 9.80514779048E-02 9.30063169326E-02 8.70877654211E-02 8.02310597762E-02 7.23703342358E-02 6.34391739939E-02 5.33712844110E-02 4.21012898021E-02 2.95656778417E-02 1.57039047094E-02 4.59678565001E-04 -1.62175623488E-02 -3.43709591089E-02 -5.40343122663E-02 -7.52299164952E-02 -9.79661345666E-02 -1.22234698115E-01 -1.48007725430E-01 -1.75234450658E-01 -2.03837665001E-01 -2.33709876992E-01 -2.64709208792E-01 -2.96655056645E-01 -3.29323557553E-01 -3.62442921531E-01 -3.95688708844E-01 -4.28679155814E-01 -4.60970681143E-01 -4.92053736661E-01 -5.21349204964E-01 -5.48205587647E-01 -5.71897276738E-01 -5.91624253658E-01 -6.06513619825E-01 -6.15623423269E-01 -6.17949315397E-01 -6.12434638973E-01 -5.97984622410E-01 -5.73485424257E-01 -5.37828843809E-01 -4.89943573837E-01 -4.28833931290E-01 -3.53627042429E-01 -2.63629492129E-01 -1.58394455805E-01 -3.78003296956E-02 9.78581553491E-02 2.47765389838E-01 4.10466016099E-01 5.83730883716E-01 7.64406985447E-01 9.48250477484E-01 1.12974168895E+00 1.30188062995E+00 1.45596076238E+00 1.58131756885E+00 1.66504649215E+00 1.69168184393E+00 1.63868869932E+00 1.58007674498E+00 1.51609894391E+00 1.44761736492E+00 1.37558241049E+00 1.30097889229E+00 1.22476915375E+00 1.14780960821E+00 1.07077252707E+00 9.94038793497E-01 9.17614937419E-01 8.41035074805E-01 7.63329989319E-01 6.83029898484E-01 5.98325166269E-01 5.07377834778E-01 4.08974170282E-01 3.03572632564E-01 1.95057722492E-01 9.32693379277E-02 1.88725700871E-02 -7.74930402561E-04 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 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 -5.29289394217E+00 1 2 -4.40445074208E+00 2 2 -1.13451160666E+01 3 3 -1.61212468813E+01 3 4 1.06592675757E+01 4 4 -1.65199515283E+01 5 5 -4.00517039538E+00 5 6 -2.99294907304E-01 6 6 -1.34183511701E+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)) -7.66803859577E-01 Q_int 0.00000000000E+00 -1.14262046597E-11 -4.64894173649E-11 -1.06401935292E-10 -1.92424646310E-10 -3.05868820448E-10 -4.48097965120E-10 -6.20529746323E-10 -8.24637978146E-10 -1.06195468295E-09 -1.33407222471E-09 -1.64264551808E-09 -1.98939431581E-09 -2.37610557729E-09 -2.80463592098E-09 -3.27691416378E-09 -3.79494395024E-09 -4.36080647489E-09 -4.97666330076E-09 -5.64475927768E-09 -6.36742556362E-09 -7.14708275278E-09 -7.98624411422E-09 -8.88751894465E-09 -9.85361603967E-09 -1.08873472873E-08 -1.19916313884E-08 -1.31694977079E-08 -1.44240902619E-08 -1.57586718452E-08 -1.71766283040E-08 -1.86814729592E-08 -2.02768511848E-08 -2.19665451477E-08 -2.37544787143E-08 -2.56447225289E-08 -2.76414992709E-08 -2.97491890967E-08 -3.19723352724E-08 -3.43156500044E-08 -3.67840204744E-08 -3.93825150860E-08 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