[Wien] Crystal symmetry and k-mesh

f.tran at pci.uzh.ch f.tran at pci.uzh.ch
Fri Jun 14 14:14:17 CEST 2013


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

_______________________________________________
Wien mailing list
Wien at 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]
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130614/2a3ecd37/attachment.htm>


More information about the Wien mailing list