*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Sr0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 38 max.ocupied.N 5 total.electron 38.0000 valence.electron 10.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 6164 <<< 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 -572.870168922360544 n= 2 l= 0 -76.491822838847633 n= 2 l= 1 -69.745940996791047 n= 3 l= 0 -11.771585082514134 n= 3 l= 1 -9.301863512281333 n= 3 l= 2 -4.813497944847857 n= 4 l= 0 -1.455317578160748 n= 4 l= 1 -0.844488594197865 n= 5 l= 0 -0.131792793737637 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -3129.453161377094285 Etot = Ekin + EHart + Exc + Eec Ekin = 3126.990705640990985 EHart = 1308.954371075977390 Eec = -7465.641815763300998 Exc = -99.756422330761661 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -96.300078538036682 Ecorr = -3.456343792724979 Ekin_x = -0.000000000000000 Ekin_c = 2.462455736087826 Eeigen = -1852.930112499341435 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000015475 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 -4.6166854045775194659E+02 1.6225864027259451565E-03 2.6327866343111230837E-06 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