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 <[email protected]> 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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