*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name I0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type GGA <<< Atom >>> AtomSpecies 53 max.ocupied.N 5 total.electron 53.0000 valence.electron 17.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 7280 <<< 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 -1161.787046433812089 n= 2 l= 0 -175.073804217811649 n= 2 l= 1 -164.603788466667555 n= 3 l= 0 -35.243350746213256 n= 3 l= 1 -30.831091987626148 n= 3 l= 2 -22.600693080631595 n= 4 l= 0 -6.115811067436006 n= 4 l= 1 -4.572522337547394 n= 4 l= 2 -1.938178868611082 n= 5 l= 0 -0.596339268705003 n= 5 l= 1 -0.267904142196627 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -6914.773091842670897 Etot = Ekin + EHart + Exc + Eec Ekin = 6911.095908770065222 EHart = 2766.012732587236533 Eec = -16421.269546626463915 Exc = -170.612186573508738 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -165.521194816823875 Ecorr = -5.090991756684863 Ekin_x = -0.000000000000000 Ekin_c = 3.677183072574271 Eeigen = -4204.405360422412490 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000031404 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 -7.6332546419619661832E+02 1.3738150844896276961E-03 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