[Pw_forum] Anatase primitive cell:Reg

[Suresh A]

Dear Mike,
               I am sorry for this late reply.  Anatase structure has body
centered tetagonal space group. If one use ibrav=7 (primitive cell) then
there will be only six atoms in the unit cell. If ibrav=6 (conventional
cell)then one have to include 12 atoms in the atomic positon of input file.
Dr. Paolo pointedout for input file of  simple tetragonal (conventional
cell)  anatase structure.
I used cif2cell programme for my input file.
                  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/20160215/c9ec3666/attachment.html>