*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Sn0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type GGA <<< Atom >>> AtomSpecies 50 max.ocupied.N 5 total.electron 50.0000 valence.electron 14.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 7071 <<< 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 -1026.762168548626374 n= 2 l= 0 -151.523991485047426 n= 2 l= 1 -141.821092801822743 n= 3 l= 0 -29.125969380241497 n= 3 l= 1 -25.117912912871485 n= 3 l= 2 -17.657276094036780 n= 4 l= 0 -4.546334923638192 n= 4 l= 1 -3.211997659219378 n= 4 l= 2 -1.004951766294124 n= 5 l= 0 -0.369349156403540 n= 5 l= 1 -0.144449610324365 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -6019.953352891047214 Etot = Ekin + EHart + Exc + Eec Ekin = 6016.512429832661664 EHart = 2438.225985447399633 Eec = -14319.014472277632972 Exc = -155.677295893475540 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -150.905116533518283 Ecorr = -4.772179359957257 Ekin_x = -0.000000000000000 Ekin_c = 3.440923058357642 Eeigen = -3632.472825055353462 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000027907 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 -6.9903312611198258936E+02 1.4144271570014144271E-03 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