A follow up question:
I used two different systems with the same point group symmetry. I used
the same density of the Monkhorst Pack grid of 8x8x6. But the resultant
number of reduced k vectors when using nosym=.false. and noinv=.false.
are different?
As mentioned in the previous post, I am trying to manually reduce the k
point grid into the irreducible set of k points using the symmetry
Operations that is printed in the output of the scf calculation?
Can some suggest me what is it that I am doing wrong?
Dear Ankit,
when the grid of k-point is less symmetric than the crystal, strange
things can happen. This has been discussed many times, I recommend
reading the associated issue in the tracker:
https://gitlab.com/QEF/q-e/issues/2
There is no simple solution for the moment as it is often a combination
of unnecessarily complicated code and unreasonable expectations of the user.
hope this applies to your question.
regards
--
Lorenzo Paulatto - Paris
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