*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Ag0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 47 max.ocupied.N 5 total.electron 47.0000 valence.electron 17.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 6856 <<< 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 -900.324578353309859 n= 2 l= 0 -129.859807178122803 n= 2 l= 1 -120.913350564170763 n= 3 l= 0 -23.678437166746430 n= 3 l= 1 -20.067629899939202 n= 3 l= 2 -13.367802791743401 n= 4 l= 0 -3.223090507673789 n= 4 l= 1 -2.086601596949411 n= 4 l= 2 -0.298705787175611 n= 5 l= 0 -0.157407568344260 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -5195.031214662634898 Etot = Ekin + EHart + Exc + Eec Ekin = 5191.818599445989297 EHart = 2131.618461966935755 Eec = -12377.294482539246637 Exc = -141.173793536313314 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -136.708466804331804 Ecorr = -4.465326731981510 Ekin_x = -0.000000000000000 Ekin_c = 3.212615216621140 Eeigen = -3109.399812135596409 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000024461 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 -6.3665678294608483589E+02 1.4587892049598832968E-03 2.1280659445074883979E-06 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