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

[Gavin Abo]

I don't know if it helps or not:

I could be wrong, but I believe XCrySDen has a bug for the b-centered 
monoclinic:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06205.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12479.html

However, I haven't looked into it further.

The "International Tables for Crystallography" [ 
http://dx.doi.org/10.1107/97809553602060000001 ] likely contains a 
transformation (rotation matrix) that you could use, but I don't know 
what volume or page it would be on.  Maybe it is in "Part 5. 
Transformations in crystallography" of Volume A [ 
http://it.iucr.org/Ab/contents/ ].

On 10/5/2017 5:01 AM, Marcelo Barbosa wrote:
> Dear Sirs,
>
> I tried the following solution to my problem but it seems that 
> changing the space group to P1 makes the Primitive Brillouin Zone to 
> be equal to the Conventional Brillouin zone.
> However, for a base-centered monoclinic structure, they are not equal 
> and to get the right band structure one must use the Primitive 
> Brillouin zone high symmetry points (as have been shown in 
> https://doi.org/10.1016/j.commatsci.2010.05.010).
>
> In that article, they have a table with all the symmetry points for a 
> base-centered monoclinic structure.
> Unfortunately, they consider the lattice vectors with alpha < 90º 
> instead of the gamma != 90º required by WIEN2k.
> How can I transform those points from one representation to another?
> And if I can calculate those points, can I manually choose them in 
> XCrysden to generate the klist file instead of choosing them from the 
> 3D image (since the image is wrong)?
>
> Best regards,
> Marcelo
>
>> On 22 Sep 2017, at 19:09, Yundi Quan <yquan at ucdavis.edu 
>> <mailto: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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