The ABINIT Users Mailing List ( CLOSED )

[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