*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Os0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 76 max.ocupied.N 6 total.electron 76.0000 valence.electron 30.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 8718 <<< 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 -2475.238616482531615 n= 2 l= 0 -409.522396417756611 n= 2 l= 1 -393.154080379370105 n= 3 l= 0 -94.501324022771464 n= 3 l= 1 -86.837047032289444 n= 3 l= 2 -72.497183134476630 n= 4 l= 0 -19.362527540215957 n= 4 l= 1 -16.119671056285237 n= 4 l= 2 -10.176082333477590 n= 4 l= 3 -2.321174990981942 n= 5 l= 0 -2.738292724686525 n= 5 l= 1 -1.757404345520371 n= 5 l= 2 -0.296790844377392 n= 6 l= 0 -0.191488894302520 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -16286.295408445754975 Etot = Ekin + EHart + Exc + Eec Ekin = 16280.510032515443675 EHart = 6537.173413124548951 Eec = -38791.574388124500498 Exc = -312.404465961247101 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -304.546304680072055 Ecorr = -7.858161281175046 Ekin_x = -0.000000000000000 Ekin_c = 5.785375930242054 Eeigen = -9851.328358664874073 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000069246 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 0.0000000000000000000E+00 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