*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Cr0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 24 max.ocupied.N 4 total.electron 24.0000 valence.electron 14.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 4899 <<< 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 -213.881191181190956 n= 2 l= 0 -24.113457289353572 n= 2 l= 1 -20.526273470762047 n= 3 l= 0 -2.649084869314788 n= 3 l= 1 -1.654229610786961 n= 3 l= 2 -0.118122747867633 n= 4 l= 0 -0.150445498704237 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -1042.030237964113838 Etot = Ekin + EHart + Exc + Eec Ekin = 1040.642716391357579 EHart = 441.867986362835583 Eec = -2478.305540728225876 Exc = -46.235399990081124 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -44.235192355025687 Ecorr = -2.000207635055437 Ekin_x = -0.000000000000000 Ekin_c = 1.387521572750625 Eeigen = -615.111544407055082 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000005635 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 +2.3001870759616535318E+02 2.0416496529195590037E-03 4.1683333052665557445E-06 +2.2999569815820966508E+02 4.0832993058391180074E-03 1.6673333221066222978E-05 +2.2992668239434700519E+02 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