The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <xavier.gonze@uclouvain.be>]

Dear Guangfu Luo,

Do you use gwcomp=1 for your GW calculations ?
If not, please, do so.
This will allow you to get a much faster convergence with respect to  
the number of KSS bands,
so that the number of bands to be computed for a KSS file might be  
reduced by a factor of 5 or so,
and the KSS calculation is then reasonably fast.

Xavier


On 06 Jan 2010, at 04:35, 6671011@163.com wrote:

> Dear Friends,
>
> I did not expect that the KSS calculation could be so time-consuming— 
> even
> much longer than that of the IR/Raman calculation.
>
> Since it is only a GS process, can the KSS calculation be divided  
> into parts
> according to the k-points? If so, then they can be calculated at the  
> same time,
> and, finally, their results be merged into one single file—just like  
> we deal
> with the ddb and scr.
>
> Possibly, there are some parallelism strategies in the KSS  
> calculation, but the
> above one could be more efficient.
>
> Sincerely,
> Gunagfu Luo