Generated using Vanderbilt code, version 7 3 4 Author: unknown Generation date: 5 11 2002 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.80000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4S 4 0 2.00 10.00000000000 2.20000000000 -1.69935537100 4P 4 1 6.00 10.00000000000 2.20000000000 -0.68362777300 0 Version Number kr Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW GGX GGC PW91 Exchange-Correlation functional 8.00000000000 Z valence -48.20427593400 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 1 Max angular momentum component 881 Number of points in mesh 2 4 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 2.00 4P 1 6.00 0.00000000000E+00 1.17696691889E-06 2.37405244466E-06 3.59160047683E-06 4.82996079338E-06 6.08948915128E-06 7.37054738863E-06 8.67350352869E-06 9.99873188554E-06 1.13466131716E-05 1.27175346072E-05 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-1.10355823064E-01 -3.23562088662E-02 6.55789761061E-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 6 Number of nonzero Dij 1 1 -9.70249998910E-03 1 2 -2.46340575768E-01 2 2 -3.28383780000E-01 3 3 3.67158787168E+00 3 4 2.68118390682E-01 4 4 6.80797928510E-05 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.00000000000E+00 2 1.00000000000E+00 3 1.00000000000E+00 1 1 0 i j (l(j)) -3.85357235750E-01 Q_int 0.00000000000E+00 -3.26452809005E-13 -1.32822764369E-12 -3.03996048711E-12 -5.49767558535E-12 -8.73883663096E-12 -1.28023997677E-11 -1.77288684805E-11 -2.35603504370E-11 -3.03406163483E-11 -3.81151609195E-11 -4.69312659648E-11 -5.68380657598E-11 -6.78866147127E-11 -8.01299574322E-11 -9.36232012784E-11 -1.08423591482E-10 -1.24590588922E-10 -1.42185950653E-10 -1.61273813286E-10 -1.81920779305E-10 -2.04196006444E-10 -2.28171300213E-10 -2.53921209693E-10 -2.81523126710E-10 -3.11057388507E-10 -3.42607384035E-10 -3.76259663990E-10 -4.12104054729E-10 -4.50233776192E-10 -4.90745563983E-10 -5.33739795736E-10 -5.79320621939E-10 -6.27596101347E-10 -6.78678341164E-10 -7.32683642144E-10 -7.89732648795E-10 -8.49950504855E-10 -9.13467014226E-10 -9.80416807560E-10 -1.05093951468E-09 -1.12517994307E-09 -1.20328826260E-09 -1.28542019671E-09 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