*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name B0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 5 max.ocupied.N 2 total.electron 5.0000 valence.electron 3.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 2236 <<< 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 -6.564346884904995 n= 2 l= 0 -0.344700834337198 n= 2 l= 1 -0.136602984647436 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -24.344198102790021 Etot = Ekin + EHart + Exc + Eec Ekin = 24.161046628771597 EHart = 11.503002423100029 Eec = -56.484587450317928 Exc = -3.523659704343719 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -3.229169531244487 Ecorr = -0.294490173099232 Ekin_x = -0.000000000000000 Ekin_c = 0.183151474018240 Eeigen = -13.954698423131821 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000000185 Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000008 *************************************************** Radial wave functions x, r=x*x, l=0, 1,... *************************************************** n= 1 0.0000000000000000000E+00 0.0000000000000000000E+00 -2.0623697113720391489E+01 4.4742729306487695749E-03 2.0019118257936329194E-05 -2.0621632922217045284E+01 8.9485458612975391498E-03 8.0076473031745316776E-05 -2.0615441498377718110E+01 1.3422818791946308725E-02 1.8017206432142696275E-04 -2.0605126714900367955E+01 1.7897091722595078300E-02 3.2030589212698126710E-04 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