[Pw_forum] Primitive cell of anatase:

Suresh A suresh2007pgp19 at gmail.com
Fri Jul 8 06:05:22 CEST 2016

Dear Sir,
           Thank you for your kind reply. I would like to know how to get
atomic positions from conventional cell anatase space group using wyckoff
symmetry positions. Because for anatase conventional cell Ti occupies 4a
position and O occupies 8e position. I came to know about that for anatase
primitive cell Ti occupies 2a position and O occupies at 4e wyckoff
position.  I need to understand these difference so it will be useful in my
              Thanks the bottom of my heart sir.
                  With Regards,
Research Scholar,
Madurai Kamaraj University,
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160708/3c6bb1c6/attachment.html>

More information about the users mailing list