Hi Everyone, I'm working with the beta- SiC, zinc-blend structure, and I have come across some paper talking about the energy formation of a charged defect, e.g. carbon vacancy with positive charge 1, or positive charge 2, or silicon vacancy with positive charge 1 or negative charge 1. For example, if I'd like to calculate the energy for carbon vacancy with positive charge 2, how would I do that? So would anyone please give me some information on how to make the cell charged in quantum espresso?
Regards, Tram Bui M.S. Materials Science & Engineering trambui at u.boisestate.edu -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110630/4481e007/attachment.htm