*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Ce0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 58 max.ocupied.N 6 total.electron 58.0000 valence.electron 12.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 7616 <<< 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 -1406.148284031188489 n= 2 l= 0 -218.684841700476866 n= 2 l= 1 -206.925147637484403 n= 3 l= 0 -47.035282690785803 n= 3 l= 1 -41.938281862498009 n= 3 l= 2 -32.412568637536319 n= 4 l= 0 -9.432744221567793 n= 4 l= 1 -7.532105612288312 n= 4 l= 2 -4.192548486379535 n= 4 l= 3 -0.337441933937481 n= 5 l= 0 -1.369727936574164 n= 5 l= 1 -0.850109685979538 n= 5 l= 2 -0.140549646589354 n= 6 l= 0 -0.133974316783508 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -8563.360284894064606 Etot = Ekin + EHart + Exc + Eec Ekin = 8559.301422793822248 EHart = 3351.833533122202801 Eec = -20278.178409813650703 Exc = -196.316830996438955 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -190.714085737191318 Ecorr = -5.602745259247637 Ekin_x = -0.000000000000000 Ekin_c = 4.058862100203924 Eeigen = -5275.612741403940191 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000038435 Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004 *************************************************** Radial wave functions x, r=x*x, l=0, 1,... *************************************************** n= 1 0.0000000000000000000E+00 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