*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name W0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 74 max.ocupied.N 6 total.electron 74.0000 valence.electron 28.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 8602 <<< SCF >>> scf.maxIter 200 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 scf.criterion 1.000e-100 ***************************************************** Eigenvalues (Hartree) in all electron calculation ***************************************************** n= 1 l= 0 -2341.042886946951998 n= 2 l= 0 -384.856156837481834 n= 2 l= 1 -369.013973088251895 n= 3 l= 0 -87.867791754214198 n= 3 l= 1 -80.502102363473652 n= 3 l= 2 -66.724786824614195 n= 4 l= 0 -17.570796622907396 n= 4 l= 1 -14.495102222863940 n= 4 l= 2 -8.879693440620275 n= 4 l= 3 -1.550835145786370 n= 5 l= 0 -2.396017858034854 n= 5 l= 1 -1.504456723845836 n= 5 l= 2 -0.220603083783116 n= 6 l= 0 -0.181413230520515 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -15283.448822009464120 Etot = Ekin + EHart + Exc + Eec Ekin = 15277.849305325498610 EHart = 6141.634529808082108 Eec = -36404.087497305331731 Exc = -298.845159837713098 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -291.230854636946709 Ecorr = -7.614305200766389 Ekin_x = -0.000000000000000 Ekin_c = 5.599516683900077 Eeigen = -9239.562839919319873 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000065434 Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004 *************************************************** Radial wave functions x, r=x*x, l=0, 1,... *************************************************** n= 1 0.0000000000000000000E+00 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