[Pw_forum] BiFeO3 problem

[fenghongjian]

Dear Paolo Giannozzi,

      Thank you for your kindly reply, the information about wyckoff position is really helpful. You mean the point group might not be found by the Q-E with the right label, So we could disregard the label found in the output file, the program should give the right results as long as the atomic postion was created correctly under the specific point group. By the way,URL  http://cst-www.nrl.navy.mil/lattice/struk/LiNbO3f.html could not be connected. Thank you again.


 Best regards

Hongkien Feng



fenghongjian
2007-08-03



发件人： Paolo Giannozzi
发送时间： 2007-08-03 17:39:42
收件人： PWSCF Forum
抄送： 
主题： Re: [Pw_forum] BiFeO3 problem


On Aug 3, 2007, at 10:15 , Xunlei Ding wrote:

> Another question is: whether R3c symmetry is included in PWSCF,
> or whether "c" can be recognized by PWSCF.

ALL point symmetries that are relevant for periodic systems
are included in PWscf. PWscf may not be able to recognize
a given point group and to assign the correct label, but this
has no effect on the final results. PWscf will find all point
symmetries that are there. If it doesn't find them, it is
because they are not there.

BiFeO3 should have the same structure as LiNbO3:
http://cst-www.nrl.navy.mil/lattice/struk/LiNbO3f.html

Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy


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