Dear users, I have a question about the sample points in the Brillouin zone. We usaually use the MP point in our calculations, and it works well and fast in cubic crystal. However, for disordered materials or liquids, we usually use Gamma point only, such as point in CPMD. My question is how do we know the Gamma point is better than the Baldereschi mean value point, or on the contrary??Which one gives faster convergence?
Thanks a lot. Jiayu ------------------------------ ------------------------------------------- Jiayu Dai Department of Physics National University of Defense Technology, Changsha, 410073, P R China -----------------------------------------
