[Pw_forum] Imaginary phonon frequency
Caloma Trumica
spmmal at gmail.com
Mon Nov 12 00:47:43 CET 2012
Dear All,
I used nq1 = 4, nq2 = 4, nq3 = 1 to do a phonon calculation. The resulting
inequivalent number of q points is 6.
After a phonon calculation, all frequencies at these 6 points are real and
reasonable.
However, when I used these data to get a full phonon dispersion in the
first BZ. I found that some q points have imaginary frequencies.
Can someone tell me the possible reasons?
Thank you.
Andy
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20121111/3db056b4/attachment.html>
More information about the users
mailing list