Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 3 2 2014 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.60000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 5S 5 0 2.00 0.00000000000 1.45000000000 -6.65663635200 5P 5 1 6.00 0.00000000000 1.50000000000 -3.83670343100 5D 5 2 4.50 0.00000000000 1.60000000000 -0.74332341500 6S 6 0 2.00 0.00000000000 1.45000000000 -0.72716958000 6P 6 1 0.00 0.00000000000 1.50000000000 -0.32351661300 0 Version Number Re Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 15.00000000000 Z valence -189.49860733100 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 3 Max angular momentum component 981 Number of points in mesh 5 8 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5S 0 2.00 5P 1 6.00 5D 2 4.50 6S 0 2.00 6P 1 0.00 0.00000000000E+00 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2.42272315076E-01 2.57611285158E-01 2.73806870430E-01 2.90890424911E-01 3.08891892422E-01 3.27839287419E-01 3.47758096317E-01 3.68670591682E-01 3.90595049037E-01 4.13544857736E-01 4.37527514635E-01 4.62543491231E-01 4.88584962437E-01 5.15634387332E-01 5.43662930204E-01 5.72628712814E-01 6.02474887392E-01 6.33127523212E-01 6.64493299533E-01 6.96457000966E-01 7.28878814548E-01 7.61591430468E-01 7.94396955111E-01 8.27063648959E-01 8.59322511336E-01 8.90863740297E-01 9.21333108643E-01 9.50328306273E-01 9.77395315357E-01 1.00202489741E+00 1.02364929136E+00 1.04163923731E+00 1.05530146378E+00 1.06387679440E+00 1.06653905245E+00 1.06239496172E+00 1.05048525795E+00 1.02978724117E+00 9.99219001674E-01 9.57645552005E-01 9.03887073722E-01 8.36729452027E-01 7.54937199895E-01 6.57268773016E-01 5.42494122263E-01 4.09414121638E-01 2.56881217701E-01 8.05618530495E-02 -9.37007115618E-02 -2.65906717536E-01 -4.33704170707E-01 -5.94439894813E-01 -7.45149927420E-01 -8.82585465537E-01 -1.00323441831E+00 -1.10339158324E+00 -1.17923879947E+00 -1.22699361137E+00 -1.24309270287E+00 -1.22447491620E+00 -1.16893958350E+00 -1.07565342078E+00 -9.45797084061E-01 -7.83437323032E-01 -5.96639297146E-01 -3.98923139999E-01 -2.11132094216E-01 -6.36689686587E-02 -9.48390508089E-04 -1.26560615290E-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 12 Number of nonzero Dij 1 1 -4.02652085496E+00 1 2 1.16100982996E+00 2 2 -7.20153711120E+00 3 3 -4.33727656403E+00 3 4 9.57730257413E-01 4 4 9.43706550445E+00 5 5 8.08953908525E-01 5 6 4.31178754067E+00 6 6 4.96297660432E+00 7 7 8.22513264104E+00 7 8 -1.25739406375E+01 8 8 2.04644462267E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.15000000000E+00 2 1.15000000000E+00 3 1.15000000000E+00 4 1.15000000000E+00 5 1.15000000000E+00 6 1.15000000000E+00 7 1.15000000000E+00 1 1 0 i j (l(j)) -4.67215586316E-01 Q_int 0.00000000000E+00 -4.84888648332E-13 -1.97228834675E-12 -4.51275163500E-12 -8.15882305668E-12 -1.29651113593E-11 -1.89883642204E-11 -2.62875455862E-11 -3.49239157132E-11 -4.49611140057E-11 -5.64652447446E-11 -6.95049658082E-11 -8.41515804865E-11 -1.00479132497E-10 -1.18564504308E-10 -1.38487518892E-10 -1.60331045014E-10 -1.84181106188E-10 -2.10126993418E-10 -2.38261381865E-10 -2.68680451562E-10 -3.01484012324E-10 -3.36775632991E-10 -3.74662775164E-10 -4.15256931570E-10 -4.58673769237E-10 -5.05033277618E-10 -5.54459921856E-10 -6.07082801361E-10 -6.63035813864E-10 -7.22457825164E-10 -7.85492844734E-10 -8.52290207416E-10 -9.23004761382E-10 -9.97797062603E-10 -1.07683357603E-09 -1.16028688373E-09 -1.24833590021E-09 -1.34116609515E-09 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