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
