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 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 -0.52310546300 6S 6 0 1.00 0.00000000000 2.30000000000 -0.44759069100 6P 6 1 0.00 0.00000000000 2.35000000000 -0.06516796200 0 Version Number Au Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 11.00000000000 Z valence -114.58691331300 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 1.27088679695E-01 1 2 -1.21594180313E+00 2 2 -1.06492172631E+00 3 3 -1.24823019705E+00 3 4 2.77048382110E+00 4 4 -3.10312983503E-01 5 5 1.19552975571E+00 5 6 7.94538157222E+00 6 6 1.53926819881E+01 7 7 -3.47818142202E-03 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)) -6.22555404253E-01 Q_int 0.00000000000E+00 -7.14337722856E-14 -2.90557424118E-13 -6.64818353215E-13 -1.20195741921E-12 -1.91001958014E-12 -2.79736490114E-12 -3.87267994791E-12 -5.14498957851E-12 -6.62366914689E-12 -8.31845713254E-12 -1.02394682108E-11 -1.23972067789E-11 -1.48025809537E-11 -1.74669170568E-11 -2.04019746047E-11 -2.36199618197E-11 -2.71335516818E-11 -3.09558985376E-11 -3.51006552873E-11 -3.95819911686E-11 -4.44146101587E-11 -4.96137700142E-11 -5.51953019729E-11 -6.11756311382E-11 -6.75717975709E-11 -7.44014781115E-11 -8.16830089591E-11 -8.94354090324E-11 -9.76784041388E-11 -1.06432451981E-10 -1.15718768028E-10 -1.25559352281E-10 -1.35977016967E-10 -1.46995415181E-10 -1.58639070535E-10 -1.70933407808E-10 -1.83904784678E-10 -1.97580524530E-10 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