hi everyone, I want to calculate XANES at Al-L23 edge for gamma alumina. It was knon that gamma alumina has a defected spinel structure. There are 4- and 6-coordinated aluminium atoms by oxygen in the structure. And 16.77% vacancies exist at 6-coordinated aluminium stie. For calculating XANES, I produced randomly vacancies in the input file. And then I calculated XANES for two different crystallographic sites, since they have different surroundings. Finally, spectra calculated were weighted to reproduce total spectrum. However, I could not get similiar total spectrum comparing to experimental one. Maybe can someone help me to calculate Al-L23 edge for gamma alumina? Best regards Daesung Park