*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Kr0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 36 max.ocupied.N 4 total.electron 36.0000 valence.electron 8.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 6000 <<< SCF >>> scf.maxIter 200 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.70000 scf.criterion 1.000e-100 ***************************************************** Eigenvalues (Hartree) in all electron calculation ***************************************************** n= 1 l= 0 -509.982988594548926 n= 2 l= 0 -66.285952569106177 n= 2 l= 1 -60.017328450174853 n= 3 l= 0 -9.315191956052863 n= 3 l= 1 -7.086634264373426 n= 3 l= 2 -3.074108961488359 n= 4 l= 0 -0.820574105444913 n= 4 l= 1 -0.346340381582316 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -2750.147940420551312 Etot = Ekin + EHart + Exc + Eec Ekin = 2747.813141112580263 EHart = 1171.723687580527298 Eec = -6577.865760399855215 Exc = -91.819008713803658 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -88.536058374967016 Ecorr = -3.282950338836643 Ekin_x = -0.000000000000000 Ekin_c = 2.334799307957788 Eeigen = -1608.252322641972916 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000013262 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 +4.2540176670589311381E+02 1.6669444907484580764E-03 2.7787039352366362334E-06 +4.2535921535784106240E+02 3.3338889814969161528E-03 1.1114815740946544934E-05 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