*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Rb0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 37 max.ocupied.N 5 total.electron 37.0000 valence.electron 9.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 6083 <<< SCF >>> scf.maxIter 200 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.60000 scf.criterion 1.000e-100 ***************************************************** Eigenvalues (Hartree) in all electron calculation ***************************************************** n= 1 l= 0 -540.957115029131702 n= 2 l= 0 -71.291202255726352 n= 2 l= 1 -64.784677821693710 n= 3 l= 0 -10.513860899898424 n= 3 l= 1 -8.165415978938909 n= 3 l= 2 -3.915508524582832 n= 4 l= 0 -1.135050986308957 n= 4 l= 1 -0.592170394888201 n= 5 l= 0 -0.085374933404889 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -2936.337293343241828 Etot = Ekin + EHart + Exc + Eec Ekin = 2933.940453421156693 EHart = 1239.168863266973236 Eec = -7013.689549254639742 Exc = -95.757060776732016 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -92.390686147963254 Ecorr = -3.366374628768762 Ekin_x = -0.000000000000000 Ekin_c = 2.396839922070901 Eeigen = -1728.288503694489009 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000014234 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 -4.4341133091135760655E+02 1.6441959881617888853E-03 2.7033804474873214162E-06 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