The calculations were made upon different software or only one? Additionally, the relativistic effect is already upon the software that generates the input file or edited manually? I'd like to make calculations for lanthanides complex and the main problem is the relativistic effect due to the filling of 4f orbital.

Ótima apresentação! Uma dúvida que tive durante o trabalho, você tentou obter as propriedades termodinâmicas do complexo? Tais como energia de estabilização, entropia. Estes dados podem ser obtidos por DFT ou outros métodos ab initio.

Have you tried to refine the obtained sample? Performing Rietveld analysis on the sample should give interesting results concerning the structural properties, sites, vacancies, unit cell. Thus, it could give you information about the photocatalytic process, once with the refined sample, you can perform theoretical calculations.