Yes, this is because of time inversion.
F. Tran
-wien-boun...@zeus.theochem.tuwien.ac.at wrote: -
To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
From: pascal boulet
Sent by: wien-boun...@zeus.theochem.tuwien.ac.at
Date: 06/14/2013 01:57PM
Subject: [Wien] Crystal symmetry and k-mesh
Dear all,
I have a question about the symmetry in crystals. We have done
calculations on a supercell in which we substituted an impurity atom for
a pristine atom. The symmetry of crystal is P1 (identity only) according
to Wien2k.
We used a k-points grid 18x9x5 (=810 k-points) but the number of
k-points used during SCF is 405. Is there an additional symmetry element
that accounts for this reduction (e.g. time inversion)?
Thank you for your answer.
Regards,
Pascal
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