*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Se0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 34 max.ocupied.N 4 total.electron 34.0000 valence.electron 16.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 5831 <<< SCF >>> scf.maxIter 200 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.60000 scf.criterion 1.000e-100 ***************************************************** Eigenvalues (Hartree) in all electron calculation ***************************************************** n= 1 l= 0 -451.300257490309159 n= 2 l= 0 -57.311948383388872 n= 2 l= 1 -51.514387911552395 n= 3 l= 0 -7.547185939028138 n= 3 l= 1 -5.553517036021986 n= 3 l= 2 -2.011392214881774 n= 4 l= 0 -0.621247666219951 n= 4 l= 1 -0.245806534670117 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -2398.111440181783163 Etot = Ekin + EHart + Exc + Eec Ekin = 2395.934306662240631 EHart = 1028.192717930343194 Eec = -5738.619927216646269 Exc = -83.618537557720718 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -80.549519195279621 Ecorr = -3.069018362441097 Ekin_x = -0.000000000000000 Ekin_c = 2.177133519530706 Eeigen = -1397.065856930836733 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000011827 Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005 *************************************************** Radial wave functions x, r=x*x, l=0, 1,... *************************************************** n= 1 0.0000000000000000000E+00 0.0000000000000000000E+00 -3.9013932806474560774E+02 1.7152658662092624357E-03 2.9421369917826113819E-06 -3.9010030415428354791E+02 3.4305317324185248714E-03 1.1768547967130445528E-05 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