*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Ne <<< Calculation type >>> eq.type sch calc.type FEMHF xc.type HF <<< Atom >>> AtomSpecies 10 max.ocupied.N 2 total.electron 10.0000 valence.electron 8.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 1265 <<< SCF >>> scf.maxIter 50 scf.Mixing.Type Pulay scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.criterion 1.000e-30 ******************************************************* Eigenvalues (Hartree) in the all electron calculation ******************************************************* n= 1 l= 0 -32.772442793209057 n= 2 l= 0 -1.930390879935794 n= 2 l= 1 -0.850409650347532 ******************************************************* Energies (Hartree) in the all electron calculation ******************************************************* Etot = -128.547098109321686 Etot = Ekin + EHart + Exc + Eec Ekin = 128.547098109140739 EHart = 66.147323592101587 Eec = -311.133169079409217 Exc = -12.108350731154795 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -12.108350731154795 Ecorr = 0.000000000000000 Ekin_x = 0.000000000000000 Ekin_c = 0.000000000000000 Eeigen = -74.508125248374896 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000180948 Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000001408 *************************************************** Radial wave functions x, r=x*x, l=0, 1,... *************************************************** n= 1 0.0000000000000000000E+00 0.0000000000000000000E+00 +6.0757790185357367509E+01 7.9113924050632911394E-03 6.2590129786893126107E-05 +6.0719778931632702821E+01 1.5822784810126582279E-02 2.5036051914757250443E-04 +6.0605877046662699682E+01 2.3734177215189873418E-02 5.6331116808203813492E-04 +6.0416527313883560079E+01 3.1645569620253164558E-02 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