*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Pb0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 82 max.ocupied.N 6 total.electron 82.0000 valence.electron 20.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 9055 <<< 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 -2901.078060763933085 n= 2 l= 0 -488.843335199662069 n= 2 l= 1 -470.877785184136674 n= 3 l= 0 -116.526851914165382 n= 3 l= 1 -107.950390914672963 n= 3 l= 2 -91.889924141443862 n= 4 l= 0 -25.753330296201734 n= 4 l= 1 -21.990564214808721 n= 4 l= 2 -15.030026638581863 n= 4 l= 3 -5.592531709978077 n= 5 l= 0 -4.206797612951440 n= 5 l= 1 -2.941656964050703 n= 5 l= 2 -0.902392689617482 n= 6 l= 0 -0.357186834740761 n= 6 l= 1 -0.141831342571779 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -19518.993144826024487 Etot = Ekin + EHart + Exc + Eec Ekin = 19512.662680193154703 EHart = 7781.994454926332101 Eec = -46459.627734320024249 Exc = -354.022545625487040 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -345.450210843145864 Ecorr = -8.572334782341176 Ekin_x = -0.000000000000000 Ekin_c = 6.330464632790566 Eeigen = -11852.896050230592013 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000079218 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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