*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Sm0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 62 max.ocupied.N 6 total.electron 62.0000 valence.electron 16.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 7874 <<< 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 -1617.183426198795390 n= 2 l= 0 -255.498846019760695 n= 2 l= 1 -242.729725698667347 n= 3 l= 0 -55.731132838701291 n= 3 l= 1 -50.084260155314096 n= 3 l= 2 -39.528656273611695 n= 4 l= 0 -10.844667424870154 n= 4 l= 1 -8.672685315021868 n= 4 l= 2 -4.814978165122586 n= 4 l= 3 -0.217760322021865 n= 5 l= 0 -1.408551661490241 n= 5 l= 1 -0.835986798133385 n= 6 l= 0 -0.128258887786022 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -10031.259089656565915 Etot = Ekin + EHart + Exc + Eec Ekin = 10026.812732031197013 EHart = 3962.921780223660947 Eec = -23800.753312029508203 Exc = -220.240289881915668 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -214.130482393814272 Ecorr = -6.109807488101396 Ekin_x = -0.000000000000000 Ekin_c = 4.446357625323004 Eeigen = -6140.268620185101755 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000045898 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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