[Pw_forum] Primitive cell of anatase: Reg

Suresh A suresh2007pgp19 at gmail.com
Wed Jul 6 08:09:53 CEST 2016


Dear All,
            I have taken the following atomic positions of primitive cell
for anatase from pwscf forum.
 ibrav = 7
A choice of cartesian coordinates for measured values:
Ti (0,0,0)
Ti (0,a/2,c/4)
O (0,0,-uc)
O (0,0,+uc)
O (0,a/2,c/4-uc)
O (0,a/2,c/4+uc)

I need to  know the wyckoff position  for the primitive cell of anatase and
how to get it from conventional cell space group I41/amd.
                                                 Thanks
                  With Regards,
A.Suresh,
Research Scholar,
Madurai Kamaraj University,
Madurai.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160706/41b76b6a/attachment.html>


More information about the users mailing list