Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 13 5 2013 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 2.20000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 5D 5 2 10.00 0.00000000000 2.10000000000 -0.50548449700 6S 6 0 1.00 0.00000000000 2.30000000000 -0.42348888500 6P 6 1 0.00 0.00000000000 2.35000000000 -0.05658139200 0 Version Number Au Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 11.00000000000 Z valence -114.75058901600 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 3 Max angular momentum component 985 Number of points in mesh 3 7 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5D 2 10.00 6S 0 1.00 6P 1 0.00 0.00000000000E+00 1.93992273245E-07 3.91244844727E-07 5.91812508095E-07 7.95750977878E-07 1.00311690496E-06 1.21396789233E-06 1.42836251105E-06 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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 10 Number of nonzero Dij 1 1 1.33810529561E-01 1 2 -1.20827428929E+00 2 2 -1.05408875073E+00 3 3 -1.26379434963E+00 3 4 2.78054247654E+00 4 4 -3.11289877830E-01 5 5 1.08344013221E+00 5 6 7.67796744537E+00 6 6 1.47226670277E+01 7 7 -1.24261527417E-02 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.90000000000E+00 2 1.90000000000E+00 3 1.90000000000E+00 4 1.90000000000E+00 5 1.90000000000E+00 6 1.90000000000E+00 7 1.90000000000E+00 1 1 0 i j (l(j)) -6.21198711718E-01 Q_int 0.00000000000E+00 -7.11646339275E-14 -2.89462701754E-13 -6.62313541915E-13 -1.19742884909E-12 -1.90282327065E-12 -2.78682537379E-12 -3.85808899619E-12 -5.12560499327E-12 -6.59871339582E-12 -8.28711599203E-12 -1.02008893485E-11 -1.23504982855E-11 -1.47468098218E-11 -1.74011076052E-11 -2.03251068463E-11 -2.35309697710E-11 -2.70313216117E-11 -3.08392671539E-11 -3.49684078582E-11 -3.94328595776E-11 -4.42472708894E-11 -4.94268420644E-11 -5.49873446934E-11 -6.09451419957E-11 -6.73172098308E-11 -7.41211584389E-11 -8.13752549345E-11 -8.90984465793E-11 -9.73103848607E-11 -1.06031450404E-10 -1.15282778744E-10 -1.25086286995E-10 -1.35464701434E-10 -1.46441586041E-10 -1.58041372029E-10 -1.70289388387E-10 -1.83211893484E-10 -1.96836107761E-10 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