[Pw_forum] wf_collect and postprocessing

[Paolo Giannozzi]

The postprocessing code figures out whether wavefunctions are "collected"
or "distributed" and acts accordingly. Which code version are you using?

Paolo

On Tue, Jul 28, 2015 at 10:26 AM, Manjusha Chugh <chughmanjusha at gmail.com>
wrote:

> Dear all
>
> I am using the option wf_collect in my input file for scf calculation for
> a system having 240 atoms, in order to collect the wave functions from
> different processors to one place. I am doing this so that for any
> postprocessing, I can use less number of processors than I had used for scf
> and nscf calculations.
>
> But when I run pp.x to generate a .cube file, my job is crashing with the
> error :
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      task #         8
>      from openfil_pp : error #         1
>      file 12scf.wfc not found
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> It is not finding the wfc files in the outdir. It would be so because all
> the wfc had been collected.
>
> If I do not use wf_collect option, then the above error will go, but I
> have to use same number of processors (quite large) as used for scf and
> nscf calculations. But, I do not want to wait in the queue for
> post-processing also. Is there any solution for this?
>
> Manjusha
> PhD Student
> IIT Kanpur, India
>
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>



-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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