*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Ta0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 73 max.ocupied.N 6 total.electron 73.0000 valence.electron 27.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 8544 <<< 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 -2275.371386302089868 n= 2 l= 0 -372.828724352938699 n= 2 l= 1 -357.248333942014525 n= 3 l= 0 -84.658467584451648 n= 3 l= 1 -77.440941634976822 n= 3 l= 2 -63.942520895426213 n= 4 l= 0 -16.713336634213013 n= 4 l= 1 -13.719810459665886 n= 4 l= 2 -8.265847883443103 n= 4 l= 3 -1.199346909578598 n= 5 l= 0 -2.223806892872350 n= 5 l= 1 -1.376530354246372 n= 5 l= 2 -0.182463932695207 n= 6 l= 0 -0.174814142372742 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -14795.884201835158820 Etot = Ekin + EHart + Exc + Eec Ekin = 14790.376450343584212 EHart = 5949.357664885982516 Eec = -35243.460056968211614 Exc = -292.158260096513932 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -284.664524770454771 Ecorr = -7.493735326059162 Ekin_x = -0.000000000000000 Ekin_c = 5.507751491513170 Eeigen = -8942.076706484177426 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000061439 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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