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 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html [attachment "pascal_boulet.vcf" removed by Fabien Tran/at/UZH]
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