Dear Gabriele, Nicola, Stefano and Paolo, Thank you very much for your helpful replies and comments.
In fact, I sould lile to confirm that the electrical level of this defect calculated at gamma converges faster with the system size than that calculated with multiple k-points. However, it seems that the type of filling that I use will affect the convergence. Alexandra Carvalho Quoting Paolo Giannozzi <giannozz at democritos.it>: > 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 >
