[Pw_forum] calculating lambda for a phonon band structure with imaginary frequencies
baroni at sissa.it
Sun Dec 9 14:06:47 CET 2007
Imaginary frequencies are usually a sign of a mechanical instability,
as discussed many times in this forum as well as in many condensed-
matter textbooks. I think the answer is yours: if you want to
calculate the electron-phonon interaction of an instable (possibly
metastable) phase of a material, please do. If instead instability is
soemething that troubles you, then you better settle your troubles
first. Cheers - SB
On Dec 9, 2007, at 11:17 AM, Guoying Gao wrote:
> Dear everyone,
> I intend to do the electron-phonon coupling calculation.
> However, I found some imaginary frequencies in the phonon band
> So is it reasonable to calculate the lambda for the qpoints with
> imaginary frequencies and why?
> Thanks very much!
> National Lab of Superhard Materials, JiLin Univ, P. R. China
> Pw_forum mailing list
> Pw_forum at pwscf.org
Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center -
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)
Please, if possible, don't send me MS Word or PowerPoint attachments
Why? See: http://www.gnu.org/philosophy/no-word-attachments.html
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users