[Wien] k-points of doped material

Seyyed Amir Abbas Emami a.a.emami at birjand.ac.ir
Sun Jul 26 06:58:08 CEST 2015


​Yes
I am working on X2YZ heusler with Fm-3m spacegroup.I am trying to create X2YZ 0.5 R 0.5 structure. When i run the supercell by 1*1*1 cell it convert to P spacegroup with separated position.After x sgroup running it change to P4/mmm structure. Now is the second one bigger? and did it need to less k-points (how many)? how can i find that the second one is bigger? 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150726/4a7d6695/attachment.html>


More information about the Wien mailing list