[Pw_forum] q-point mesh in PHonon

[Paolo Giannozzi]

If you are interested in the (nonresonant) Raman spectrum, 
all you need is q=0

P.

On Tue, 2014-05-13 at 15:24 -0300, Franco Bonafé wrote:
> Dear QE users,
> 
> 
> I'm interested in calculating the Raman spectra for a bulk material
> using the PHonon package. I understand that I need to define a q-point
> mesh that generates a Monkhorst-Pack grid to obtain the phonon
> dispersions.
> I'd like to know how to find the proper values of nq1, nq2, nq3 for
> this purpose. Should it be carried out like a convergence test, until
> the same result is found consistently?
> Thanks to all.
> 
> 
> Franco.
> 
> 
> -- 
> Franco P. Bonafé
> MSc in Chemistry / PhD student
> INFIQC :: CONICET
> Department of Math & Physics
> Facultad de Ciencias Químicas
> Universidad Nacional de Córdoba - Argentina
> 
> 
> Phone: +54 351  5353853
> Mobile: +54 9 351 15 5472791
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-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222