The ABINIT Users Mailing List ( CLOSED )

[walid firas <firas.walid@gmail.com>]

thank you Dr Xavier but i work with the structure which is not mentionned in the abinit code (cos(alpha) is negative)

so the mentioned special points don't agree with the rhombohedral structure that i'm doing

2009/6/10 Xavier Gonze <xavier.gonze@uclouvain.be>

Dear Walid Firas,

On 10 Jun 2009, at 15:00, walid firas wrote:

hello,
i'm doing band structure calculation for a b type rhombohedral structure but i didn't find the reduced coordinates of rhombohedral b special points in abinit espacially the F and A  points
i ask  if one could send to me the reduced coordinates of these tow points (A and F)
regards

For Rhombohedral structures, there exists unfortunately two different conventions to label the
special points.
If you take the one that is mentioned in
Phys. Rev. B 41, 11827 (1990)
then the special points A and F that you mention bear another name (I did not check which one ...).
And ABINIT has the information
concerning these special points in the section D of
 http://www.abinit.org/documentation/helpfiles/for-v5.8/input_variables/vargs.html#kptbounds

So, the suggesiton is to switch to the convention used in the ABINIT documentation !

Regards,
Xavier