*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Cs0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 55 max.ocupied.N 6 total.electron 55.0000 valence.electron 9.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 7416 <<< 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 -1256.738790704150279 n= 2 l= 0 -191.981873555990654 n= 2 l= 1 -180.995344442498633 n= 3 l= 0 -39.851584095098744 n= 3 l= 1 -35.166422708431489 n= 3 l= 2 -26.418398101841889 n= 4 l= 0 -7.455966412771458 n= 4 l= 1 -5.769326415202935 n= 4 l= 2 -2.848386481927630 n= 5 l= 0 -0.915819536852389 n= 5 l= 1 -0.504903333616996 n= 6 l= 0 -0.078698896131291 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -7550.557709768822358 Etot = Ekin + EHart + Exc + Eec Ekin = 7546.734487873957788 EHart = 2988.242131414489017 Eec = -17904.906057999277692 Exc = -180.628271057991473 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -175.341782292399931 Ecorr = -5.286488765591542 Ekin_x = -0.000000000000000 Ekin_c = 3.823221894831010 Eeigen = -4621.250594742053850 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000033560 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 +8.0722393165941112747E+02 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