*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Tb0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 65 max.ocupied.N 6 total.electron 65.0000 valence.electron 19.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 8062 <<< 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 -1785.331941598137889 n= 2 l= 0 -285.121012949292352 n= 2 l= 1 -271.590584919889494 n= 3 l= 0 -62.851563222445747 n= 3 l= 1 -56.785113301397317 n= 3 l= 2 -45.443863361659817 n= 4 l= 0 -12.120486026895912 n= 4 l= 1 -9.735637460545520 n= 4 l= 2 -5.467662009090575 n= 4 l= 3 -0.256311063085609 n= 5 l= 0 -1.513669128387197 n= 5 l= 1 -0.887230572109928 n= 6 l= 0 -0.131676946661990 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -11222.941974836316841 Etot = Ekin + EHart + Exc + Eec Ekin = 11218.204347619442392 EHart = 4461.481518015412985 Eec = -26663.609132089347987 Exc = -239.018708381824229 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -232.528742185174385 Ecorr = -6.489966196649845 Ekin_x = -0.000000000000000 Ekin_c = 4.737627216825054 Eeigen = -6839.554150542570139 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000049395 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 0.0000000000000000000E+00 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