[Wien] Primitive Brillouin zone of Monoclinic base-centered structure

[Marcelo Barbosa]

Thank you very much for the suggestion, that seems to work!

Cheers,
Marcelo

> On 22 Sep 2017, at 19:09, Yundi Quan <yquan at ucdavis.edu> wrote:
> 
> It happens sometimes. One possible workaround is to set the space group to P1 and use the same a, b, c, alpha, beta and gamma. That way you can select k-points and use the for C2/m structure.
> 
> On Fri, Sep 22, 2017 at 4:00 AM, Marcelo Barbosa <marcelo.b.barbosa at gmail.com <mailto:marcelo.b.barbosa at gmail.com>> wrote:
> Dear Sirs,
> 
> I’m trying to get the Brillouin zone and high-symmetry points of Ga2O3, which has a monoclinic base-centered lattice.
> However, after plotting it using XCrysDen, one of the vectors (b*) doesn’t go through the center of any plane in the Brillouin zone (see figure in attachment).
> Since the Brillouin zone is defined has the Wigner-Seitz cell of the reciprocal lattice, shouldn’t all the reciprocal vectors go through the center of the planes by definition?
> 
> To generate the structure, I used the following .cif file (CIF <http://www.crystallography.net/cod/2004987.cif>) but since the parameters in the file are in the C 2/m representation, I started by running "x sgroup” to get the structure with the parameters in the B 2/m representation (as WIEN2k requires).
> 
> Thank you for your help.
> 
> Best regards,
> Marcelo
> 
> <Brillouin zone.png>
> 
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