*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Tl0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 81 max.ocupied.N 6 total.electron 81.0000 valence.electron 19.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 9000 <<< SCF >>> scf.maxIter 400 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 scf.criterion 1.000e-100 ***************************************************** Eigenvalues (Hartree) in all electron calculation ***************************************************** n= 1 l= 0 -2827.569408039558586 n= 2 l= 0 -474.953368279782966 n= 2 l= 1 -457.255971391703705 n= 3 l= 0 -112.522179713104106 n= 3 l= 1 -104.099296139000485 n= 3 l= 2 -88.328298903136274 n= 4 l= 0 -24.471512279740444 n= 4 l= 1 -20.797078148914331 n= 4 l= 2 -14.008848290160172 n= 4 l= 3 -4.835747005375598 n= 5 l= 0 -3.811511710312157 n= 5 l= 1 -2.598730148006197 n= 5 l= 2 -0.674543993212844 n= 6 l= 0 -0.285020367140738 n= 6 l= 1 -0.101507236042109 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -18956.957627323472677 Etot = Ekin + EHart + Exc + Eec Ekin = 18950.710386706586448 EHart = 7576.942720186309043 Eec = -45137.454216246794338 Exc = -347.156517969573825 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -338.694025648320984 Ecorr = -8.462492321252841 Ekin_x = -0.000000000000000 Ekin_c = 6.247240616807973 Eeigen = -11493.651332921419689 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000078256 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 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