First principles study of the binding energies of pure metals using FP-LAPW method

In these calculations the occupation of the 1s states was reduced according to the fractional core hole as a function of Z, which is presented in this work. The theoretical K, L1, L2 and L3 binding energies were compared with Berkeley ionization energies and they show a considerable improvement compared to those calculated with the normal occupation of the 1s state.