*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Hg0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 80 max.ocupied.N 6 total.electron 80.0000 valence.electron 18.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 8944 <<< 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 -2755.022636952271088 n= 2 l= 0 -461.278640262208859 n= 2 l= 1 -443.848676352673794 n= 3 l= 0 -108.597920671416494 n= 3 l= 1 -100.328030927427932 n= 3 l= 2 -84.845491828678813 n= 4 l= 0 -23.222920912094244 n= 4 l= 1 -19.636186892859445 n= 4 l= 2 -13.019221432935353 n= 4 l= 3 -4.110291283300521 n= 5 l= 0 -3.423485750423435 n= 5 l= 1 -2.261974661770038 n= 5 l= 2 -0.452551666514456 n= 6 l= 0 -0.205137043330805 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -18404.274219989592053 Etot = Ekin + EHart + Exc + Eec Ekin = 18398.108385156226296 EHart = 7374.994992906800980 Eec = -43837.047174149592198 Exc = -340.330423903027130 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -331.974733247732914 Ecorr = -8.355690655294216 Ekin_x = -0.000000000000000 Ekin_c = 6.165834833289466 Eeigen = -11140.667423439370618 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000076291 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 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