[Pw_forum] negative frequency in high q-mesh
suza.rri at gmail.com
Thu Jan 31 13:28:52 CET 2013
Dear Dr. Wei-Bing Zhang,
The curves show unstable phonon at and near q = 0.19 .
You can compute phonon explicitly at q = 0.19 using QE
by giving one q point specifically instead of computing nq = NxNxN .
This will avoid any artifact which may arise from the interpolation method
After all careful checking, if you find that the phonon is indeed
the comment of Prof. Paolo Giannozzi is correct. No one can be sure
that silicene is mechanically stable, unless there is any experimental
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users