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

[Yundi Quan]

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> 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
>
>
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