Dear Mahkameh Vaziri: The energy difference between (2 2 5 0 0 0) and (2 2 5 1 1 1) indicates that you did not get convergence about k mesh.
On Sun, Jun 13, 2010 at 6:22 PM, raheleh vaziri <mahkameh_va at yahoo.com>wrote: > Dear all, > > > I have some questions about the relation between grid (nk1, nk2, nk3) and > (k1, k2, k3) offset. I am wondering if determination of offset depends on > the grid or not? > > Also, when the grid is even, is the offset certainly odd? > For example, I calculated energy for a system with two kinds of k_points > (2 2 5 0 0 0 and 2 2 5 1 1 1) and I observed different energy for each of > them. > thanks for any help. > > Mahkameh Vaziri > *PhD student of physical chemistry** > K. N. Toosi university of Technology, Tehran, Iran* > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- ____________________________________ 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/20100613/16c8eae8/attachment.htm
