*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Er0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 68 max.ocupied.N 6 total.electron 68.0000 valence.electron 22.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 8246 <<< 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 -1961.799175792751029 n= 2 l= 0 -316.310631523113319 n= 2 l= 1 -302.018270004861201 n= 3 l= 0 -70.310142422706487 n= 3 l= 1 -63.818655471691797 n= 3 l= 2 -51.682149245118261 n= 4 l= 0 -13.423547026115568 n= 4 l= 1 -10.819573718855988 n= 4 l= 2 -6.127443335428414 n= 4 l= 3 -0.278576731427632 n= 5 l= 0 -1.616073172891200 n= 5 l= 1 -0.935201752344514 n= 6 l= 0 -0.134905078367869 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -12494.718303924177073 Etot = Ekin + EHart + Exc + Eec Ekin = 12489.682400737648219 EHart = 5005.110001651043542 Eec = -29730.765703042763823 Exc = -258.745003270105012 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -251.867536189204450 Ecorr = -6.877467080900562 Ekin_x = -0.000000000000000 Ekin_c = 5.035903186474542 Eeigen = -7574.178002301010270 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000054314 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 0.0000000000000000000E+00 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