[Wien] Crystal symmetry and k-mesh

[f.tran at pci.uzh.ch]

Yes, this is because of time inversion.

F. Tran

-----wien-bounces at zeus.theochem.tuwien.ac.at wrote: -----
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
From: pascal boulet 
Sent by: wien-bounces at 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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