*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Ne0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 10 max.ocupied.N 2 total.electron 10.0000 valence.electron 8.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 3162 <<< SCF >>> scf.maxIter 200 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.criterion 1.000e-100 ***************************************************** Eigenvalues (Hartree) in all electron calculation ***************************************************** n= 1 l= 0 -30.305854691337903 n= 2 l= 0 -1.322808568300279 n= 2 l= 1 -0.498034131413137 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -128.233481269219684 Etot = Ekin + EHart + Exc + Eec Ekin = 127.738666511437252 EHart = 65.726488328621796 Eec = -309.988206250025241 Exc = -11.710429859253490 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -10.967049215198406 Ecorr = -0.743380644055084 Ekin_x = -0.000000000000000 Ekin_c = 0.494814757781602 Eeigen = -66.245531307755183 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000000830 Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000006 *************************************************** Radial wave functions x, r=x*x, l=0, 1,... *************************************************** n= 1 0.0000000000000000000E+00 0.0000000000000000000E+00 +6.0448121868420861571E+01 3.1635558367605188231E-03 1.0008085532301546419E-05 +6.0442072602037925620E+01 6.3271116735210376463E-03 4.0032342129206185677E-05 +6.0423928133418675690E+01 9.4906675102815564692E-03 9.0072769790713917768E-05 +6.0393699672956297240E+01 1.2654223347042075293E-02 1.6012936851682474271E-04 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