*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Na0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 11 max.ocupied.N 3 total.electron 11.0000 valence.electron 9.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 3317 <<< SCF >>> scf.maxIter 200 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.05000 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 -37.719975522298639 n= 2 l= 0 -2.063400762504940 n= 2 l= 1 -1.060636352649953 n= 3 l= 0 -0.103414903741165 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -161.440060309359176 Etot = Ekin + EHart + Exc + Eec Ekin = 160.896571079846091 EHart = 79.732497271317197 Eec = -388.546371777392247 Exc = -13.522756883130217 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -12.710106226549252 Ecorr = -0.812650656580965 Ekin_x = -0.000000000000000 Ekin_c = 0.543489229512039 Eeigen = -86.033985589248043 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000001046 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 +6.9968375624052752196E+01 3.0156815440289505429E-03 9.0943351749968351713E-06 +6.9961376650183613297E+01 6.0313630880579010857E-03 3.6377340699987340685E-05 +6.9940383575636337232E+01 9.0470446320868516281E-03 8.1849016574971516538E-05 +6.9905409349546025415E+01 1.2062726176115802171E-02 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