*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Ho0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 67 max.ocupied.N 6 total.electron 67.0000 valence.electron 21.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 8185 <<< 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 -1902.051908283192604 n= 2 l= 0 -305.739294532662567 n= 2 l= 1 -291.700993749678322 n= 3 l= 0 -67.785492448750136 n= 3 l= 1 -61.436304536667496 n= 3 l= 2 -49.565996082904534 n= 4 l= 0 -12.985497840897446 n= 4 l= 1 -10.455303103828197 n= 4 l= 2 -5.906195067963335 n= 4 l= 3 -0.272676999911408 n= 5 l= 0 -1.582088128631426 n= 5 l= 1 -0.919463259919907 n= 6 l= 0 -0.133844692944964 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -12061.770549258018947 Etot = Ekin + EHart + Exc + Eec Ekin = 12056.834802119347357 EHart = 4818.796616897131750 Eec = -28685.338023431262839 Exc = -252.063944843235213 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -245.316407850170049 Ecorr = -6.747536993065164 Ekin_x = -0.000000000000000 Ekin_c = 4.935747138620075 Eeigen = -7325.349998262425998 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000051516 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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