[Wien] Interstitial doping
eagle ying
leithron at gmail.com
Tue Feb 25 04:07:14 CET 2014
Dear users:
How to do interstitial doping calculations in WIEN2K?there is no
introduction in UG and little information in mailinglist.
I tried to do the interstitial doping by adding an atom through
structgen, when sgroup, the original symmetry is broken, and the space
group turns to be 1p1, and the x symmetry implies:error, negative position
in rstruct.
Best regards!
Francis Yan
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140225/a237f880/attachment.htm>
More information about the Wien
mailing list