*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Y0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 39 max.ocupied.N 5 total.electron 39.0000 valence.electron 11.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 6245 <<< 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 -605.631980857083957 n= 2 l= 0 -81.789101932543361 n= 2 l= 1 -74.803201368163654 n= 3 l= 0 -12.992217322423974 n= 3 l= 1 -10.399926183691957 n= 3 l= 2 -5.671498727752332 n= 4 l= 0 -1.697124181429196 n= 4 l= 1 -1.024490348477030 n= 4 l= 2 -0.108690871306052 n= 5 l= 0 -0.150726894972571 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -3329.520603790788055 Etot = Ekin + EHart + Exc + Eec Ekin = 3326.984253387017983 EHart = 1384.603787194768050 Eec = -7937.187679973686561 Exc = -103.920964398887527 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -100.363653259819356 Ecorr = -3.557311139068171 Ekin_x = -0.000000000000000 Ekin_c = 2.536350403753886 Eeigen = -1978.711687927731339 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000016187 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 +4.8017158555607084305E+02 1.6015374759769378603E-03 2.5649222869585808139E-06 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