*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Rn <<< Calculation type >>> eq.type sch calc.type FEMHF xc.type HF <<< Atom >>> AtomSpecies 86 max.ocupied.N 6 total.electron 86.0000 valence.electron 18.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 3709 <<< SCF >>> scf.maxIter 50 scf.Mixing.Type Pulay scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 scf.criterion 1.000e-30 ******************************************************* Eigenvalues (Hartree) in the all electron calculation ******************************************************* n= 1 l= 0 -3230.312838040259584 n= 2 l= 0 -556.913115330653123 n= 2 l= 1 -536.676971287829036 n= 3 l= 0 -138.421866145483770 n= 3 l= 1 -128.671558018880847 n= 3 l= 2 -110.701349859209651 n= 4 l= 0 -33.920746222566446 n= 4 l= 1 -29.491183401448279 n= 4 l= 2 -21.331317767643180 n= 4 l= 3 -10.107635458480095 n= 5 l= 0 -6.905818456819972 n= 5 l= 1 -5.225211766856222 n= 5 l= 2 -2.326319110810012 n= 6 l= 0 -0.873993003810479 n= 6 l= 1 -0.428006769675301 ******************************************************* Energies (Hartree) in the all electron calculation ******************************************************* Etot = -21866.772240866143504 Etot = Ekin + EHart + Exc + Eec Ekin = 21866.772240844528142 EHart = 8631.524908994234949 Eec = -51977.565616914251802 Exc = -387.503773790654793 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -387.503773790654793 Ecorr = 0.000000000000000 Ekin_x = 0.000000000000000 Ekin_c = 0.000000000000000 Eeigen = -13622.751105662674608 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000021615364 Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000989 *************************************************** Radial wave functions x, r=x*x, l=0, 1,... 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