[Pw_forum] about phonon by grid

Ezad Shojaee ezadshojaee at hotmail.com
Tue Sep 18 12:44:28 CEST 2007

when i calculate the IFC's by a (2 2 2) grid, and also (3 3 3) the dispersion curve seems to be reasonable and also converging; but when i try (4 4 4) grid, it comes with a lot of huge negative figures! what may be the problem?
Explore the seven wonders of the world
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20070918/60d0f207/attachment.html>

More information about the users mailing list