[QE-users] Symmetry Operations in Reciprocal Space

[Ankit Sharma]

Thank you sir, I was able to figure it out.
Thank you for all the help.


Thanks
Ankit Sharma
University at Buffalo

On Thu, Mar 21, 2019, 08:04 Ankit Sharma <ankitub31 at gmail.com> wrote:

> Hi,
> I am sorry for the sloppiness.
> I generated a list of k points setting nosym and noinv to TRUE in scf
> calculation for a system with 2/m point group symmetry. I also generated
> the k point list with full symmetry consideration by setting the above two
> flags to FALSE.  Apart from identity, there are 3 more symmetry Operations
> with inversion, 180° rotation and inv. 180° rotation.
>
> Now I apply the symmetry operation of the point group manually to the list
> of k points with no symmetry and try to match the output with that of the
> symmetry reduced k point list generated above.
>
> The number of points obtained don't match. I get more points than that
> generated by QE with full symmetry consideration. Am I conceptually wrong?
>
> Thanks
> Ankit Sharma
> University at Buffalo
>
>
>
> On Wed, Mar 20, 2019, 22:53 Ankit Sharma <ankitub31 at gmail.com> wrote:
>
>> Hi,
>> This question might be trivial; I have a set of k points spanning the
>> full BZ and I want to reduce it to the IBZ. So for that, I used the point
>> group symmetry Operations to reduce the k points. But I am not able to
>> match the reduced number of k points that I calculate to the output from QE.
>> Any help would be appreciated.
>>
>> Thank You,
>> Ankit Sharma
>> University at Buffalo
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190321/dca61c1a/attachment.html>