*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name C0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 6 max.ocupied.N 2 total.electron 6.0000 valence.electron 4.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 2249 <<< SCF >>> scf.maxIter 200 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.criterion 1.000e-100 ***************************************************** Eigenvalues (Hartree) in all electron calculation ***************************************************** n= 1 l= 0 -9.947718228860824 n= 2 l= 0 -0.500866102996467 n= 2 l= 1 -0.199185719671257 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -37.425748535985572 Etot = Ekin + EHart + Exc + Eec Ekin = 37.190390726965240 EHart = 17.627997260658015 Eec = -87.515412231400326 Exc = -4.728724292208501 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -4.355862618858319 Ecorr = -0.372861673350182 Ekin_x = -0.000000000000000 Ekin_c = 0.235357809019886 Eeigen = -21.295540103057096 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000000447 Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000012 *************************************************** Radial wave functions x, r=x*x, l=0, 1,... *************************************************** n= 1 0.0000000000000000000E+00 0.0000000000000000000E+00 -2.7433132045613529497E+01 4.4483985765124555162E-03 1.9788249895518040554E-05 -2.7429875202635571156E+01 8.8967971530249110324E-03 7.9152999582072162215E-05 -2.7420106819179253537E+01 1.3345195729537366549E-02 1.7809424905966236499E-04 -2.7403834115706665064E+01 1.7793594306049822065E-02 3.1661199832828864886E-04 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