*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Re0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 75 max.ocupied.N 6 total.electron 75.0000 valence.electron 29.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 8660 <<< SCF >>> scf.maxIter 200 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 scf.criterion 1.000e-100 ***************************************************** Eigenvalues (Hartree) in all electron calculation ***************************************************** n= 1 l= 0 -2407.665571667798635 n= 2 l= 0 -397.087706654112598 n= 2 l= 1 -380.982869008521532 n= 3 l= 0 -91.149193334828969 n= 3 l= 1 -83.634578341730890 n= 3 l= 2 -69.576760498908973 n= 4 l= 0 -18.454324741257072 n= 4 l= 1 -15.295495253461363 n= 4 l= 2 -9.516815645050364 n= 4 l= 3 -1.925080578180427 n= 5 l= 0 -2.567347919476141 n= 5 l= 1 -1.631226712259408 n= 5 l= 2 -0.258638631887282 n= 6 l= 0 -0.186859455558244 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -15780.236024365934901 Etot = Ekin + EHart + Exc + Eec Ekin = 15774.543957004650231 EHart = 6337.535874458721773 Eec = -37586.722919783355071 Exc = -305.592936045951836 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -297.857138040567397 Ecorr = -7.735798005384439 Ekin_x = -0.000000000000000 Ekin_c = 5.692067361217429 Eeigen = -9542.667106135458233 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000067242 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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