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 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121117/c816047a/attachment.html
