*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Xe <<< Calculation type >>> eq.type sch calc.type FEMHF xc.type HF <<< Atom >>> AtomSpecies 54 max.ocupied.N 5 total.electron 54.0000 valence.electron 18.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 2939 <<< SCF >>> scf.maxIter 50 scf.Mixing.Type Pulay scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 scf.criterion 1.000e-30 ******************************************************* Eigenvalues (Hartree) in the all electron calculation ******************************************************* n= 1 l= 0 -1224.397777457660581 n= 2 l= 0 -189.340122931325364 n= 2 l= 1 -177.782448835703547 n= 3 l= 0 -40.175663018867461 n= 3 l= 1 -35.221661637084788 n= 3 l= 2 -26.118869128430436 n= 4 l= 0 -7.856301677947345 n= 4 l= 1 -6.008338152835460 n= 4 l= 2 -2.777880839385862 n= 5 l= 0 -0.944414370602929 n= 5 l= 1 -0.457290057851883 ******************************************************* Energies (Hartree) in the all electron calculation ******************************************************* Etot = -7232.138363869233534 Etot = Ekin + EHart + Exc + Eec Ekin = 7232.138363861429205 EHart = 2880.020982544184890 Eec = -17165.200600908075298 Exc = -179.097109366772330 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -179.097109366772330 Ecorr = 0.000000000000000 Ekin_x = 0.000000000000000 Ekin_c = 0.000000000000000 Eeigen = -4531.214490691824410 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000007804329 Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000001079 *************************************************** Radial wave functions x, r=x*x, l=0, 1,... *************************************************** n= 1 0.0000000000000000000E+00 0.0000000000000000000E+00 +7.8576712710874969831E+02 3.4036759700476514636E-03 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