[Pw_forum] wf_collect and postprocessing

[Manjusha Chugh]

Thanks for your reply Prof. Paolo

I am using espresso-5.0.2

Manjusha
PhD Student
IIT Kanpur, India


On Tue, Jul 28, 2015 at 2:02 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> 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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