*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Fe0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 26 max.ocupied.N 4 total.electron 26.0000 valence.electron 14.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 5099 <<< SCF >>> scf.maxIter 200 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.70000 scf.criterion 1.000e-100 ***************************************************** Eigenvalues (Hartree) in all electron calculation ***************************************************** n= 1 l= 0 -254.225504552203764 n= 2 l= 0 -29.564860451270011 n= 2 l= 1 -25.551766456257454 n= 3 l= 0 -3.360621076819940 n= 3 l= 1 -2.187523253876359 n= 3 l= 2 -0.295048912726820 n= 4 l= 0 -0.197977804249431 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -1261.093055843815502 Etot = Ekin + EHart + Exc + Eec Ekin = 1259.553428582753200 EHart = 535.295831415981443 Eec = -3003.082483346246468 Exc = -52.859832496303676 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -50.651789110569671 Ecorr = -2.208043385734005 Ekin_x = -0.000000000000000 Ekin_c = 1.539627261055515 Eeigen = -742.903959506250094 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000006787 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 -2.5975074156285350338E+02 1.9615535504119262456E-03 3.8476923311336332792E-06 -2.5972475794193105650E+02 3.9231071008238524913E-03 1.5390769324534533117E-05 -2.5964682124265528676E+02 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