*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Zn0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 30 max.ocupied.N 4 total.electron 30.0000 valence.electron 18.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 5477 <<< 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 -344.969755978738667 n= 2 l= 0 -41.531322788880974 n= 2 l= 1 -36.648765115515873 n= 3 l= 0 -4.573041427499407 n= 3 l= 1 -3.022363392522898 n= 3 l= 2 -0.398943932495327 n= 4 l= 0 -0.222724805062727 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -1776.573849681211728 Etot = Ekin + EHart + Exc + Eec Ekin = 1774.693644413901080 EHart = 774.056521567775048 Eec = -4257.166093615248348 Exc = -68.157922047639508 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -65.492722722102250 Ecorr = -2.665199325537258 Ekin_x = -0.000000000000000 Ekin_c = 1.880205267301770 Eeigen = -1024.609900373549447 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000008878 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 +3.2274511586915413844E+02 1.8261504747991234477E-03 3.3348255566090640023E-06 +3.2271282919771648412E+02 3.6523009495982468955E-03 1.3339302226436256009E-05 +3.2261598676522662305E+02 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