Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 23 7 2013 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.50000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4S 4 0 2.00 0.00000000000 1.50000000000 -1.08059989200 4P 4 1 3.00 0.00000000000 1.50000000000 -0.39303559000 0 Version Number As Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 5.00000000000 Z valence -39.41052323780 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 875 Number of points in mesh 2 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 2.00 4P 1 3.00 0.00000000000E+00 1.28396391151E-06 2.58987539418E-06 3.91810961109E-06 5.26904813824E-06 6.64307907412E-06 8.04059715123E-06 9.46200384948E-06 1.09077075115E-05 1.23781234600E-05 1.38736741170E-05 1.53947891252E-05 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1.05372245304E+00 1.02512293877E+00 9.78845104184E-01 9.13690387688E-01 8.28700445822E-01 7.23235765534E-01 5.97064626965E-01 4.50462622743E-01 2.84322815842E-01 1.00276537834E-01 -9.91751489305E-02 -3.10519102737E-01 -5.29076178497E-01 -7.48834159053E-01 -9.62264536088E-01 -1.16011792201E+00 -1.33118968137E+00 -1.46204292401E+00 -1.53667007285E+00 -1.53606655368E+00 -1.45022319567E+00 -1.37249668343E+00 -1.30050593600E+00 -1.23377031276E+00 -1.17027772225E+00 -1.10611764602E+00 -1.03527976338E+00 -9.49805698894E-01 -8.40620142989E-01 -6.99533740398E-01 -5.23163643936E-01 -3.19987542266E-01 -1.21319232583E-01 -6.91157211303E-03 5.85150368969E-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 0.00000000000E+00 0.00000000000E+00 9 Number of nonzero Dij 1 1 -5.29702633100E+00 1 2 -2.17912037762E+00 2 2 -2.36922281791E+01 3 3 -1.57904657868E+01 3 4 -1.68064535547E+01 4 4 -5.05880173434E+01 5 5 -2.34783614938E+01 5 6 2.70017976617E+01 6 6 -5.46411585530E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.30000000000E+00 2 1.30000000000E+00 3 1.30000000000E+00 4 1.30000000000E+00 5 1.30000000000E+00 1 1 0 i j (l(j)) -7.55614708675E-01 Q_int 0.00000000000E+00 -1.52728933361E-11 -6.21403111364E-11 -1.42222676454E-10 -2.57205361333E-10 -4.08841081382E-10 -5.98952375561E-10 -8.29434174176E-10 -1.10225645815E-09 -1.41946701278E-09 -1.78319427930E-09 -2.19565030758E-09 -2.65913381367E-09 -3.17603334570E-09 -3.74883056195E-09 -4.38010362507E-09 -5.07253071649E-09 -5.82889367516E-09 -6.65208176502E-09 -7.54509557568E-09 -8.51105106095E-09 -9.55318372006E-09 -1.06748529264E-08 -1.18795464095E-08 -1.31708848941E-08 -1.45526269042E-08 -1.60286737358E-08 -1.76030746043E-08 -1.92800319742E-08 -2.10639070763E-08 -2.29592256186E-08 -2.49706836983E-08 -2.71031539227E-08 -2.93616917435E-08 -3.17515420159E-08 -3.42781457863E-08 -3.69471473197E-08 -3.97644013735E-08 -4.27359807263E-08 -4.58681839715E-08 -4.91675435841E-08 -5.26408342702E-08 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