Thank you Prof.Baroni for your reply. Actually I used both Xcrysden and Jmol to visualize the structure. The result was good and also I compared the result with available pictures of that structure in literature.One problem is that the positions like 0 0 0 and 0.5 0.5 0.5 are considered overlapped in this structure by QE probably because of symmetry.
Best regards,Payam Norouzzadeh -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100604/45f658bb/attachment.htm
