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.
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