*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Rn0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 86 max.ocupied.N 6 total.electron 86.0000 valence.electron 18.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 9274 <<< SCF >>> scf.maxIter 200 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 scf.criterion 1.000e-100 ***************************************************** Eigenvalues (Hartree) in all electron calculation ***************************************************** n= 1 l= 0 -3204.756287331811385 n= 2 l= 0 -546.577960245369099 n= 2 l= 1 -527.533024665197940 n= 3 l= 0 -133.369144587007132 n= 3 l= 1 -124.172862352301435 n= 3 l= 2 -106.945006437836586 n= 4 l= 0 -31.230803586586658 n= 4 l= 1 -27.108985239799075 n= 4 l= 2 -19.449994456056558 n= 4 l= 3 -8.953318244980493 n= 5 l= 0 -5.889682695436627 n= 5 l= 1 -4.408702578195087 n= 5 l= 2 -1.911329435405377 n= 6 l= 0 -0.626570522664925 n= 6 l= 1 -0.293179841186054 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -21861.346868934921797 Etot = Ekin + EHart + Exc + Eec Ekin = 21854.672695751616637 EHart = 8632.016034838784851 Eec = -51966.120374468895122 Exc = -381.915225056428162 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -372.888306255033665 Ecorr = -9.026918801394497 Ekin_x = -0.000000000000000 Ekin_c = 6.674173183214244 Eeigen = -13354.411184720541311 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000090917 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= 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