[Wien] Parallel execution of hybrid functional calculation

[西村 真一]

Hi,

Thank you for your quick reply.

> No, with hybrid functionals the k-point parallelization is for the
> k-points in case.klist_ibz only.
How about the fine-grained parallelization?
I can put the $para to the lines for case.klist_fbz calculations.
Does  this cause some problems?

Shinichi

On 2013/09/01, at 17:31, tran at theochem.tuwien.ac.at wrote:

> 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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