*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Yb0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 70 max.ocupied.N 6 total.electron 70.0000 valence.electron 24.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 8367 <<< SCF >>> scf.maxIter 200 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.20000 scf.criterion 1.000e-100 ***************************************************** Eigenvalues (Hartree) in all electron calculation ***************************************************** n= 1 l= 0 -2084.069389190088625 n= 2 l= 0 -337.978975906141999 n= 2 l= 1 -323.178218921408330 n= 3 l= 0 -75.476630538528019 n= 3 l= 1 -68.698655132974525 n= 3 l= 2 -56.026314786254047 n= 4 l= 0 -14.312076346086969 n= 4 l= 1 -11.558245906464734 n= 4 l= 2 -6.574962842671029 n= 4 l= 3 -0.286408432815446 n= 5 l= 0 -1.683885722048949 n= 5 l= 1 -0.966137389669272 n= 6 l= 0 -0.136989138034299 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -13388.048594318270207 Etot = Ekin + EHart + Exc + Eec Ekin = 13382.810296733444566 EHart = 5393.365093659871389 Eec = -31891.798392701066431 Exc = -272.425592010519725 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -265.286095825732279 Ecorr = -7.139496184787445 Ekin_x = -0.000000000000000 Ekin_c = 5.238297584818642 Eeigen = -8083.745932133625886 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000006997 Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000001 *************************************************** Radial wave functions x, r=x*x, l=0, 1,... *************************************************** n= 1 0.0000000000000000000E+00 0.0000000000000000000E+00 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