*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name S0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 16 max.ocupied.N 3 total.electron 16.0000 valence.electron 6.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 4000 <<< SCF >>> scf.maxIter 200 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.criterion 1.000e-100 ***************************************************** Eigenvalues (Hartree) in all electron calculation ***************************************************** n= 1 l= 0 -87.789937004887000 n= 2 l= 0 -7.699940263335835 n= 2 l= 1 -5.751257188600220 n= 3 l= 0 -0.630911942095789 n= 3 l= 1 -0.261675730436514 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -396.716080501637299 Etot = Ekin + EHart + Exc + Eec Ekin = 395.878143252960663 EHart = 176.687950054951924 Eec = -945.141154478977864 Exc = -24.141019330572021 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -22.905606695629578 Ecorr = -1.235412634942443 Ekin_x = -0.000000000000000 Ekin_c = 0.837937248674258 Eeigen = -227.795824473984622 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000002378 Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000006 *************************************************** Radial wave functions x, r=x*x, l=0, 1,... *************************************************** n= 1 0.0000000000000000000E+00 0.0000000000000000000E+00 +1.2408798004924729894E+02 2.5006251562890722681E-03 6.2531261722657471069E-06 +1.2407556592895678785E+02 5.0012503125781445361E-03 2.5012504689062988428E-05 +1.2403833036422853656E+02 7.5018754688672168042E-03 5.6278135550391723961E-05 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