*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name N0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 7 max.ocupied.N 2 total.electron 7.0000 valence.electron 5.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 2646 <<< 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 -14.011501184024262 n= 2 l= 0 -0.676150748978420 n= 2 l= 1 -0.266296698233053 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -54.025016139555536 Etot = Ekin + EHart + Exc + Eec Ekin = 53.731726690798047 EHart = 25.799845474994042 Eec = -127.416228968161434 Exc = -6.140359337186191 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -5.682538886055119 Ecorr = -0.457820451131072 Ekin_x = -0.000000000000000 Ekin_c = 0.293289448757106 Eeigen = -30.174193960704523 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000000383 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 +3.4863482361009911235E+01 3.7807183364839319471E-03 1.4293831139825829668E-05 +3.4859994283086282670E+01 7.5614366729678638941E-03 5.7175324559303318670E-05 +3.4849531980154182888E+01 1.1342155009451795841E-02 1.2864448025843246700E-04 +3.4832101951029324993E+01 1.5122873345935727788E-02 2.2870129823721327468E-04 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