*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Ti0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 22 max.ocupied.N 4 total.electron 22.0000 valence.electron 12.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 4690 <<< SCF >>> scf.maxIter 200 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.60000 scf.criterion 1.000e-100 ***************************************************** Eigenvalues (Hartree) in all electron calculation ***************************************************** n= 1 l= 0 -177.276642978266723 n= 2 l= 0 -19.457900987224558 n= 2 l= 1 -16.285338972141799 n= 3 l= 0 -2.258006543570297 n= 3 l= 1 -1.422947412093230 n= 3 l= 2 -0.170010113627913 n= 4 l= 0 -0.167106349928135 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -847.277215892678027 Etot = Ekin + EHart + Exc + Eec Ekin = 846.050533369520134 EHart = 355.232354656817789 Eec = -2008.740848351507315 Exc = -39.819255567508635 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -38.038720686480961 Ecorr = -1.780534881027674 Ekin_x = -0.000000000000000 Ekin_c = 1.226682523153204 Eeigen = -504.909052250645426 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000004689 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 +2.0151794958433017468E+02 2.1326508850501172959E-03 4.5481997975050486159E-06 +2.0149778705118889556E+02 4.2653017701002345918E-03 1.8192799190020194463E-05 +2.0143731045918956714E+02 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