[Pw_forum] q-point mesh in PHonon

[Franco Bonafé]

Thank you, that is very helpful.
Cheers.
Franco.


2014-05-14 2:44 GMT-03:00 Paolo Giannozzi <paolo.giannozzi at uniud.it>:

> 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
>
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-- 
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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