[Pw_forum] Phonon dispersion grid

[Paolo Giannozzi]

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