Hello everyone,
I am trying to study impurities in SiC bulk material. For this, I use a big unitcell of 2x2x2. I do not understand how to do a relaxation in this system, ie, which atoms should be kept fixed? I was thinking that the unitcell boundary atoms would automatically be kept fixed but that does not seem to be the case. Any help will be much appreciated. -- Izaak Williamson Research Assistant Physics Department Boise State University -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110609/6a5350e8/attachment.htm
