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 & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www.impmc.upmc.fr/~paulatto/
mail: 23-24/4?14 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
