[Pw_forum] Role of awin for macroscopic average calculation

[shashi bhusan mishra]

Thanks a lot Paolo. I got clear idea of the input description.


Thanks and regards,
​​
‌      Shashi

Shashi Bhusan Mishra
Research Scholar,
Dept. Of Physics,
Room No- HSB209A
IIT Madras-36

On Sun, Sep 17, 2017 at 1:11 AM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> An improved documentation of average.x can be found in the header of the
> development version of  file PP/src/average.f90:
> https://github.com/QEF/q-e/blob/master/PP/src/average.f90
>
> Paolo
>
> On Sat, Sep 16, 2017 at 9:11 PM, shashi bhusan mishra <
> mshashi125 at gmail.com> wrote:
>
>> Dear QE users,
>>
>>           I have a query regarding calculation of macroscopic and planar
>> average potential. While creating the input for average potential, what is
>> the role of the term *awin* ( the size of the window for macroscopic
>> averages). Can anyone give some more detail about the role of awin term and
>> how to choose suitable size ?
>>    In addition to that while calculating the planar average, though I
>>  specified nx,ny and nz values, the program sets automatic mesh grid size.
>> Is it automatic or user specified ? The file format is shown below:
>>            &inputPP
>>             outdir='/',
>>             plot_num=11
>>             filplot = 'test.pot'
>>         /   &plot
>>            iflag=3,
>>           output_format=3
>>            nx=51,ny=51,nz= 121
>>        /
>> and averge input file:
>> 1
>> filename
>> 1.0
>> 3000
>> 3
>> 2.59
>>
>> Thanks in advance.
>>
>>
>>
>> Thanks and regards,
>>
>> Shashi Bhusan Mishra
>> Research Scholar,
>> Dept.
>> ​o​
>> f Physics,
>> Room No- HSB209A
>> IIT Madras-36
>>
>>
>>
>> <https://mailtrack.io/> Sent with Mailtrack
>> <https://mailtrack.io/install?source=signature&lang=en&referral=mshashi125@gmail.com&idSignature=22>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170917/180445c2/attachment.html>