*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Bi0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 83 max.ocupied.N 6 total.electron 83.0000 valence.electron 21.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 9110 <<< 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 -2975.550958636877153 n= 2 l= 0 -502.950757860340749 n= 2 l= 1 -484.716359016675127 n= 3 l= 0 -120.613997672079432 n= 3 l= 1 -111.883392958189423 n= 3 l= 2 -95.532476444093341 n= 4 l= 0 -27.070340218110931 n= 4 l= 1 -23.218641618751725 n= 4 l= 2 -16.084817543909355 n= 4 l= 3 -6.382744617138530 n= 5 l= 0 -4.611933973368944 n= 5 l= 1 -3.293637003372146 n= 5 l= 2 -1.139408253763417 n= 6 l= 0 -0.426129339512890 n= 6 l= 1 -0.180197678823992 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -20090.414448783665131 Etot = Ekin + EHart + Exc + Eec Ekin = 20083.999518790596740 EHart = 7989.999454268364090 Eec = -47803.484098165793952 Exc = -360.929323676832014 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -352.245300981970194 Ecorr = -8.684022694861820 Ekin_x = -0.000000000000000 Ekin_c = 6.414929992983584 Eeigen = -12218.586459076583247 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000084807 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 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