*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name At0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 85 max.ocupied.N 6 total.electron 85.0000 valence.electron 17.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 9220 <<< SCF >>> scf.maxIter 200 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 scf.criterion 1.000e-100 ***************************************************** Eigenvalues (Hartree) in all electron calculation ***************************************************** n= 1 l= 0 -3127.390274939572622 n= 2 l= 0 -531.818350030768806 n= 2 l= 1 -513.044242786586843 n= 3 l= 0 -129.035542288992020 n= 3 l= 1 -119.995013059376624 n= 3 l= 2 -103.060374835959884 n= 4 l= 0 -29.809514871203121 n= 4 l= 1 -25.778264150947183 n= 4 l= 2 -18.295162284836720 n= 4 l= 3 -8.063482662486407 n= 5 l= 0 -5.453383575033798 n= 5 l= 1 -4.027061346659734 n= 5 l= 2 -1.643757829006803 n= 6 l= 0 -0.560188815760706 n= 6 l= 1 -0.255453464629533 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -21261.555215041527603 Etot = Ekin + EHart + Exc + Eec Ekin = 21254.968345478301741 EHart = 8414.956544295528138 Eec = -50556.606333889991866 Exc = -374.873770925365612 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -365.962288099598898 Ecorr = -8.911482825766714 Ekin_x = -0.000000000000000 Ekin_c = 6.586869563139510 Eeigen = -12969.360971200075880 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000086356 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= 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