Dear Ali Kazempour: I want to know if espresso can do charged vacancy calculation or not? I > know about isolated atoms but I am not sure about big bulk supercell? > I found the following content at http://ammin.geoscienceworld.org/cgi/content/full/91/4/511 "First-principles calculations within the local density and pseudopotential approximations were performed to investigate the effects of pressure on the energetics and structural behavior of *charged vacancy* defects in MgO. The simulations were *performed for a supercell* containing 216 atoms with their positions being fully optimized.Calculations were performed using the parallel code *PWscf *" As I never did this kind of calculation, I can not give you more advice :)
____________________________________ Hui Wang School of physics, Nankai University, Tianjin, China -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090819/fa06de9c/attachment.htm
