[Pw_forum] About k-points

[Giovani Faccin]

Thank you very much Lorenzo!

Giovani


2012/3/4 Lorenzo Paulatto <Lorenzo.Paulatto at impmc.upmc.fr>

> On Mon, 05 Mar 2012 00:13:14 +0100, Giovani Faccin
> <faccin.giovani at gmail.com> wrote:
>
> > Dear QE-Users,
> >
> > Could:
> >
> > K_POINTS{gamma}
> >
> > be somehow made equivalent to:
> >
> > K_POINTS {automatic}
> > nk1 nk2 nk3 sk1 sk2 sk3
> >
> > ? If so, how should one set the nk and sk values above to have the
> > calculation performed at gamma only (or if not possible, at least
> > including gamma), while using the second syntax?
>
>
> The followng syntax performs a calculation with Gamma point sampling:
> K_POINTS automatic
>  1 1 1  0 0 0
>
> it is however not equivalent to
> K_POINTS gamma
>
> The latter uses the fact that wavefunctions at Gamma are (can be set) real
> to save a lot of memory and cpu time. In order to do so it uses several
> tricks that are not compatible with all the post-processing and additional
> codes. Notably, the phonon code does not work with the gamma-only sampling
> tricks.
>
> bests
>
> P.S. note that all the curly braces are not necessary, they also do not
> hurt
>
>
> --
> Lorenzo Paulatto IdR @ IMPMC/UPMC CNRS & Université Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www:   http://www.impmc.upmc.fr/~paulatto/
> mail:  23-24/4é14 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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