[Pw_forum] Role of awin for macroscopic average calculation

[Paolo Giannozzi]

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
>
>
>
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-- 
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
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