*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name La0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 57 max.ocupied.N 6 total.electron 57.0000 valence.electron 11.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 7550 <<< SCF >>> scf.maxIter 200 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 scf.criterion 1.000e-100 ***************************************************** Eigenvalues (Hartree) in all electron calculation ***************************************************** n= 1 l= 0 -1355.622446131445091 n= 2 l= 0 -209.831151075173704 n= 2 l= 1 -198.325243410073667 n= 3 l= 0 -44.856283489900474 n= 3 l= 1 -39.895838390439893 n= 3 l= 2 -30.626696365456753 n= 4 l= 0 -9.000542798200308 n= 4 l= 1 -7.167723894988256 n= 4 l= 2 -3.958010197719249 n= 5 l= 0 -1.324935932139875 n= 5 l= 1 -0.824497703149272 n= 5 l= 2 -0.141085285533521 n= 6 l= 0 -0.132233341300587 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -8217.575229831374951 Etot = Ekin + EHart + Exc + Eec Ekin = 8213.607376360739858 EHart = 3215.018106922561838 Eec = -19455.494757833957440 Exc = -190.705955280719211 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -185.223470226164519 Ecorr = -5.482485054554691 Ekin_x = -0.000000000000000 Ekin_c = 3.967853470597752 Eeigen = -5064.803156845520143 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000037341 Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005 *************************************************** Radial wave functions x, r=x*x, l=0, 1,... *************************************************** n= 1 0.0000000000000000000E+00 0.0000000000000000000E+00 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