Generated using Vanderbilt code, version 7 3 5 Author: unknown Generation date: 9 6 2004 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 3.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 5S 5 0 2.00 10.00000000000 2.20000000000 -2.90227850671 5P 5 1 6.00 10.00000000000 2.00000000000 -1.68737383877 5D 5 2 1.00 10.00000000000 2.20000000000 -0.26002898023 6S 6 0 1.50 10.00000000000 2.20000000000 -0.29353256964 6P 6 1 0.50 10.00000000000 2.00000000000 -0.11873944867 0 Version Number La Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 11.00000000000 Z valence -98.22183600354 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 907 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5S 0 2.00 5P 1 6.00 5D 2 1.00 6S 0 1.50 6P 1 0.50 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4.25637794283E-01 2 2 -5.85059885556E-01 3 3 3.15176042364E-01 3 4 -2.31544289455E-01 4 4 1.35636414516E-02 5 5 1.04177052943E+00 5 6 -2.65301485948E-01 6 6 4.80820661569E-01 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.20000000000E+00 2 1.20000000000E+00 3 1.20000000000E+00 4 1.20000000000E+00 5 1.20000000000E+00 1 1 0 i j (l(j)) -2.61684212229E-01 Q_int 0.00000000000E+00 -1.18725315712E-13 -4.83053727671E-13 -1.10558175149E-12 -1.99941079009E-12 -3.17816574815E-12 -4.65601430902E-12 -6.44768689722E-12 -8.56849735060E-12 -1.10343643269E-11 -1.38618334707E-11 -1.70681003665E-11 -2.06710343070E-11 -2.46892029031E-11 -2.91418975669E-11 -3.40491598966E-11 -3.94318089963E-11 -4.53114697621E-11 -5.17106021687E-11 -5.86525315922E-11 -6.61614802035E-11 -7.42625994719E-11 -8.29820038152E-11 -9.23468054384E-11 -1.02385150402E-10 -1.13126255959E-10 -1.24600449217E-10 -1.36839207148E-10 -1.49875198024E-10 -1.63742324302E-10 -1.78475767017E-10 -1.94112031745E-10 -2.10688996178E-10 -2.28245959371E-10 -2.46823692723E-10 -2.66464492749E-10 -2.87212235702E-10 -3.09112434120E-10 -3.32212295352E-10 -3.56560782141E-10 -3.82208675335E-10 -4.09208638789E-10 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