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 -0.50729064100 6S 6 0 1.00 0.00000000000 2.30000000000 -0.42630018200 6P 6 1 0.00 0.00000000000 2.35000000000 -0.05160411900 0 Version Number Au Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 11.00000000000 Z valence -114.46117747800 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 1.33105988420E-01 1 2 -1.20987822188E+00 2 2 -1.05897005144E+00 3 3 -1.25941602505E+00 3 4 2.77746416603E+00 4 4 -3.09448451002E-01 5 5 1.10665181788E+00 5 6 7.70698756095E+00 6 6 1.47737433824E+01 7 7 -1.05961085813E-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)) -6.21275806879E-01 Q_int 0.00000000000E+00 -7.11787837527E-14 -2.89520256278E-13 -6.62445231215E-13 -1.19766693658E-12 -1.90320161330E-12 -2.78737948459E-12 -3.85885610876E-12 -5.12662412891E-12 -6.60002543294E-12 -8.28876373805E-12 -1.02029176144E-11 -1.23529539631E-11 -1.47497419634E-11 -1.74045675068E-11 -2.03291481333E-11 -2.35356484870E-11 -2.70366963106E-11 -3.08453989952E-11 -3.49753607059E-11 -3.94407001023E-11 -4.42560686744E-11 -4.94366697152E-11 -5.49982779516E-11 -6.09572598562E-11 -6.73305946640E-11 -7.41358961166E-11 -8.13914349606E-11 -8.91161622250E-11 -9.73297333047E-11 -1.06052532877E-10 -1.15305700680E-10 -1.25111158185E-10 -1.35491636187E-10 -1.46470703353E-10 -1.58072795752E-10 -1.70323247411E-10 -1.83248321919E-10 -1.96875245129E-10 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