*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Mg0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 12 max.ocupied.N 3 total.electron 12.0000 valence.electron 10.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 3464 <<< 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 -45.973167283614631 n= 2 l= 0 -2.903746433154278 n= 2 l= 1 -1.718969833842051 n= 3 l= 0 -0.175426614025978 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -199.139406315401287 Etot = Ekin + EHart + Exc + Eec Ekin = 198.541504550020975 EHart = 95.673289869061221 Eec = -477.899149314198426 Exc = -15.455051420285057 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -14.563627078619092 Ecorr = -0.891424341665965 Ekin_x = -0.000000000000000 Ekin_c = 0.597901765379030 Eeigen = -108.418499664642079 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000001282 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 +7.9946133856368875405E+01 2.8876696505919722784E-03 8.3386360109499632644E-06 +7.9938134727538860659E+01 5.7753393011839445567E-03 3.3354544043799853058E-05 +7.9914141734463802431E+01 8.6630089517759168351E-03 7.5047724098549669375E-05 +7.9874169665415624964E+01 1.1550678602367889113E-02 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