*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Gd0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 64 max.ocupied.N 6 total.electron 64.0000 valence.electron 18.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 8000 <<< 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 -1728.625195117390181 n= 2 l= 0 -275.363130560761433 n= 2 l= 1 -262.081616211307182 n= 3 l= 0 -60.764407651672918 n= 3 l= 1 -54.836921933836397 n= 3 l= 2 -43.754556019192855 n= 4 l= 0 -11.986486434612448 n= 4 l= 1 -9.669866031129136 n= 4 l= 2 -5.531835320631417 n= 4 l= 3 -0.489011797431320 n= 5 l= 0 -1.608477574537271 n= 5 l= 1 -0.978748804095344 n= 5 l= 2 -0.127220486897849 n= 6 l= 0 -0.143627314492608 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -10816.653877196823045 Etot = Ekin + EHart + Exc + Eec Ekin = 10812.026729007906694 EHart = 4273.725200906214491 Eec = -25670.165336824995146 Exc = -232.240470285949084 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -225.892513569716699 Ecorr = -6.347956716232384 Ekin_x = -0.000000000000000 Ekin_c = 4.627148188870436 Eeigen = -6618.799783656301877 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000045917 Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004 *************************************************** Radial wave functions x, r=x*x, l=0, 1,... *************************************************** n= 1 0.0000000000000000000E+00 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