*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Al0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 13 max.ocupied.N 3 total.electron 13.0000 valence.electron 9.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 3606 <<< 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 -55.156044280129980 n= 2 l= 0 -3.934826825349598 n= 2 l= 1 -2.564017585069297 n= 3 l= 0 -0.286882960046317 n= 3 l= 1 -0.102544877670059 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -241.315573406799629 Etot = Ekin + EHart + Exc + Eec Ekin = 240.663488712766533 EHart = 112.670732574130363 Eec = -577.205756940259828 Exc = -17.444037753436695 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -16.474314780244094 Ecorr = -0.969722973192602 Ekin_x = -0.000000000000000 Ekin_c = 0.652084694031546 Eeigen = -134.242158519137632 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000001550 Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000006 *************************************************** Radial wave functions x, r=x*x, l=0, 1,... *************************************************** n= 1 0.0000000000000000000E+00 0.0000000000000000000E+00 +9.0364263052254139984E+01 2.7739251040221914008E-03 7.6946604827245253837E-06 +9.0355224507241711923E+01 5.5478502080443828015E-03 3.0778641930898101535E-05 +9.0328113830313720004E+01 8.3217753120665742025E-03 6.9251944344520728454E-05 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