DIMS: A tool for setting up defects and impurities CASTEP calculations

In the present study, we introduce a new tool for calculating properties of different crystallographic structures, either pure or with defects. The proposed software’s three modes regarding inputs it accepts, i.e., automatic, semi-automatic and manual, are explained. Vacancies, anti-sites, interstitials dopants can be processed, in any number combinations. addition, research studies where has been already applied provided. Finally, describe advantages mass calculations, time management human error, showcase, through means performance analysis, its weak strong points using two case studies.