[Pw_forum] Phonon dispersion grid

Elias Albert physics-passion at live.com
Sat Nov 17 18:04:19 CET 2012


Thanks for your reply. I was wondering though what type of post calculations could be done if only the frequencies at the Gamma point are done? Any links on that?

Thanks
Elias AlbertUniversity of DerbyDE31 S12DerbyUK
> From: giannozz at democritos.it
> To: pw_forum at pwscf.org
> Date: Thu, 15 Nov 2012 16:57:38 +0100
> Subject: Re: [Pw_forum] Phonon dispersion grid
> 
> On Thu, 2012-11-15 at 13:45 +0000, Elias Albert wrote:
> 
> > I have a supercell with 42 atoms and I need to calculate the phonon dispersion . How many q points in the phonon grid (nq1, nq2, nq3) do I need to use and be sufficient for a good calculation?
> 
> it depend upon the range of interatomic force constants in real space,
> as explained in the literature.
> 
> P.
> -- 
> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
> 
> 
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