*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Sb0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 51 max.ocupied.N 5 total.electron 51.0000 valence.electron 15.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 7141 <<< 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 -1070.823494295966339 n= 2 l= 0 -159.171744803830847 n= 2 l= 1 -149.214270798857365 n= 3 l= 0 -31.098242512123965 n= 3 l= 1 -26.956184469691083 n= 3 l= 2 -19.239895393381905 n= 4 l= 0 -5.049640245377521 n= 4 l= 1 -3.646579279932851 n= 4 l= 2 -1.297338369402049 n= 5 l= 0 -0.445604667022489 n= 5 l= 1 -0.185623370589560 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -6310.376267911798865 Etot = Ekin + EHart + Exc + Eec Ekin = 6306.857858543516460 EHart = 2544.726587877496330 Eec = -15001.364740830050503 Exc = -160.595973502761154 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -155.719165837725025 Ecorr = -4.876807665036129 Ekin_x = -0.000000000000000 Ekin_c = 3.518409368252982 Eeigen = -3818.008868079138328 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000029423 Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005 *************************************************** Radial wave functions x, r=x*x, l=0, 1,... *************************************************** n= 1 0.0000000000000000000E+00 0.0000000000000000000E+00 +7.2025387509413472148E+02 1.4005602240896358543E-03 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