[Pw_forum] Regarding anatase structure

[mohaddeseh abbasnejad]

Dear users,



I have a question regarding the anatase TiO2 structure, space group 141 (*
I41/amd*).


There are two ways of representing this structure, using the group Wyckoff
positions for "origin choice 1"

or using them for the "origin choice 2".

1- I was wondering which of these origin is being used in QE?


As I have read though it, in "origin choice 1", Ti atoms are occupying *"4a"
* sites and O atoms occupying *"8e"* sites,

while in "origin choice 2", Ti atoms are in *"4b" *sites and the O atoms in
*"8e" *sites.

2- Would you please tell me whether the occupying sites are true or not?



Thanks in advance.
Mohaddeseh
---------------------------------------------------------
Room No. 323, Department of Physics,
University of Tehran, North Karegar Ave.,
Tehran, P.O. Box: 14395-547- IRAN
Tel. No.: +98 21 6111 8634  & Fax No.: +98 21 8800 4781
Cellphone: +98 917 731 7514
E-Mail:     m.abbasnejad at gmail.com
Website:  http://physics.ut.ac.ir

---------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120206/f1d16824/attachment.html>