*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Kr <<< Calculation type >>> eq.type sch calc.type FEMHF xc.type HF <<< Atom >>> AtomSpecies 36 max.ocupied.N 4 total.electron 36.0000 valence.electron 8.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 2400 <<< SCF >>> scf.maxIter 50 scf.Mixing.Type Pulay scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.70000 scf.criterion 1.000e-30 ******************************************************* Eigenvalues (Hartree) in the all electron calculation ******************************************************* n= 1 l= 0 -520.165468109369355 n= 2 l= 0 -69.903082187644598 n= 2 l= 1 -63.009785323900793 n= 3 l= 0 -10.849466446010331 n= 3 l= 1 -8.331501392218503 n= 3 l= 2 -3.825234305400382 n= 4 l= 0 -1.152935118807937 n= 4 l= 1 -0.524186681026726 ******************************************************* Energies (Hartree) in the all electron calculation ******************************************************* Etot = -2752.054977344517627 Etot = Ekin + EHart + Exc + Eec Ekin = 2752.054977341342673 EHart = 1172.323886187457260 Eec = -6582.577844869833559 Exc = -93.855996003484001 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -93.855996003484001 Ecorr = 0.000000000000000 Ekin_x = 0.000000000000000 Ekin_c = 0.000000000000000 Eeigen = -1673.587087160544400 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000003174954 Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000001154 *************************************************** Radial wave functions x, r=x*x, l=0, 1,... *************************************************** n= 1 0.0000000000000000000E+00 0.0000000000000000000E+00 +4.2590961079730394659E+02 4.1684035014589412254E-03 1.7375587750975161424E-05 +4.2564331319309902019E+02 8.3368070029178824509E-03 6.9502351003900645694E-05 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