[Wien] Parallel execution of hybrid functional calculation

[tran at theochem.tuwien.ac.at]

Hi,

No, with hybrid functionals the k-point parallelization is for the
k-points in case.klist_ibz only.

Another thing:
If you start a hybrid calculation without case.vectorhf,
case.energyhf and case.weighhf in your directory, then in order to
generate these files, during the 1st iteration lapw1 and lapw2 will
be executed one additional time compared to the next iterations.

F. Tran

On Sun, 1 Sep 2013, 西村 真一 wrote:

> Dear WIEN2k users,
>
> I am trying to perform the hybrid functionals calculation with
> -hf of option like:
> $ runsp -hf -p.
>
> The version of WIEN2k is 13.1.
>
> With the -hf execution lapw1 and lapw2 with the FBZ-klist do not run in parallel mode,
> while the normal runsp runs in parallel mode (MPI/k-point),
> I checked the runsp script, and found that
> the lines for the calculations with FBZ-klist do not have the $para variable.
>
> We can not run the FBZ calculations with any parallel options?
>
> Thanks in advance,
>
> Shinichi Nishimura
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