*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name O0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 8 max.ocupied.N 2 total.electron 8.0000 valence.electron 6.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 2828 <<< SCF >>> scf.maxIter 200 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.20000 scf.criterion 1.000e-100 ***************************************************** Eigenvalues (Hartree) in all electron calculation ***************************************************** n= 1 l= 0 -18.758244880268173 n= 2 l= 0 -0.871362139464033 n= 2 l= 1 -0.338380782614634 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -74.473076804685389 Etot = Ekin + EHart + Exc + Eec Ekin = 74.116881355493249 EHart = 36.331101804706306 Eec = -177.152578005861716 Exc = -7.768481959023228 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -7.220142726104091 Ecorr = -0.548339232919137 Ekin_x = -0.000000000000000 Ekin_c = 0.356195449191636 Eeigen = -40.612737169922950 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000000503 Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000007 *************************************************** Radial wave functions x, r=x*x, l=0, 1,... *************************************************** n= 1 0.0000000000000000000E+00 0.0000000000000000000E+00 +4.2867076608530576200E+01 3.5373187124159886807E-03 1.2512623673208308032E-05 +4.2862785880192865087E+01 7.0746374248319773613E-03 5.0050494692833232128E-05 +4.2849916065964215789E+01 1.0611956137247966042E-02 1.1261361305887477230E-04 +4.2828475145575618147E+01 1.4149274849663954723E-02 2.0020197877133292851E-04 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