[Pw_forum] Re: (瑞星提示-此邮件可能是垃圾邮件)Re: [Pw_forum] Another question about building a spinel structure

Chaohao Hu chaohao2002 at 163.com
Fri Nov 10 07:24:10 CET 2006

Sorry, The set of "ibrav=1" can not visualize this structure rightly. The conventional cell for this spinel structure should contain 56 atoms. The choice of "ibrav=2" and "ATOMIC_POSITIONS {crystal}" should be rational.
Sorry, ibrav=1

On 11/10/06, Clark Lee <jibiaoli at gmail.com> wrote:
Since the number of atomc specified is 14 for spinel structure, I suppose the case of ibrav=  2
could probably remove your trouble.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20061110/851da45a/attachment.html>

More information about the users mailing list