you got a point, Paolo, I think - thanks Stefano On Feb 6, 2009, at 9:06 AM, Paolo Giannozzi wrote:
> Stefano Baroni wrote: > >> On top of that, I would say that there would be little point to use >> k-point sampling to describe a defect, which would require a >> supercell >> in any case. > > yes and no. There are cases in which relatively small supercells > describe well the defect (i.e. the interaction of the defect with its > periodic replica is small) but do not describe well the underlying > crystal structure if one uses the Gama point only. In those cases, > using k-points makes sense. > > Paolo > -- > Paolo Giannozzi, Democritos and University of Udine, Italy > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://www.sissa.it/~baroni / [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090206/142285ca/attachment.htm
