[QE-users] Symmetry Operations in Reciprocal Space

[Ankit Sharma]

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
>
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