The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

On 02 Nov 2006, at 10:59, Chol-Jun Yu wrote:

> Dear Xiao Deng,
>
> I am sure that you were wrong with x point. I think your figure for  
> BZ of FCC
> crystal can be confused. So I would like to send more clear figure.  
> Please
> enjoy it.
>
> I recommend you the following points,
>
> 0.0   0.0    0.0    # Gamma point
> 0.5   0.0    0.0    # X point
> 0.5   0.25  0.0    # W point
> 0.25 0.25  0.25  # L point
> 0.0   0.0    0.0     # Gamma point

Be careful : once more these are coordinates given with respect to  
"conventional" vectors,
and not primitive vectors. As mentioned by Pierre-Matthieu Anglade,  
for kptbounds,
one needs to define k point coordinates with respect to primitive  
vectors (as for the kpt input variable),
and not conventional vectors.

Xavier