[Pw_forum] kpoints, ibz?
paolo.giannozzi at uniud.it
Thu Oct 24 08:14:42 CEST 2013
kpoints.x generates "a grid set of k-points covering the entire
Brillouin Zone, and the subset of k-points that are not related
by symmetry operations"
On Wed, 2013-10-23 at 21:11 -0500, amei2 at illinois.edu wrote:
> Dear QE Developers,
> Does kpoints.x generate points within the irreducible Brillouin zone?
> If so, why does the volume generated by the k points (as, for example,
> when sampling a dense fcc mesh) not yield the typical "fcc
> Brillouin Zone wedge", as exemplified by this
> image: http://www.iue.tuwien.ac.at/phd/wessner/img438.png .
> The same seems to be true for pwscf when plotting kpoints listed by
> setting verbosity to high.
> Sincere thanks,
> Pw_forum mailing list
> Pw_forum at pwscf.org
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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