*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Dy0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 66 max.ocupied.N 6 total.electron 66.0000 valence.electron 20.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 8124 <<< 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 -1843.229584965614538 n= 2 l= 0 -295.342856337628161 n= 2 l= 1 -281.558531317823432 n= 3 l= 0 -65.299442283469564 n= 3 l= 1 -59.091931087523931 n= 3 l= 2 -47.486700395121837 n= 4 l= 0 -12.551250732082448 n= 4 l= 1 -10.094090672003566 n= 4 l= 2 -5.686352231394438 n= 4 l= 3 -0.265301764552167 n= 5 l= 0 -1.547976915038994 n= 5 l= 1 -0.903490114387524 n= 6 l= 0 -0.132769473585445 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -11637.869664428541941 Etot = Ekin + EHart + Exc + Eec Ekin = 11633.033350818031442 EHart = 4637.607529732946769 Eec = -27663.021942027984915 Exc = -245.488602951535239 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -238.870241937920770 Ecorr = -6.618361013614469 Ekin_x = -0.000000000000000 Ekin_c = 4.836313610459137 Eeigen = -7080.479564475953433 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000051362 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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