[Pw_forum] awin in average.x

[Hande Ustunel]

That depends on what you want to do. If you want to calculate, say, band
offsets, for which you would be interested in macroscopically averaged bulk
potential, it would be the spacing between crystal planes, assuming they
are evenly spaced in the direction you are interested in. See, for
instance, Phys. Rev. B 48, 17607 - 17610 (1993), and other publications by
the authors for a good explanation.

Best,
Hande


On Sat, 23 Aug 2008, penghua wrote:

>   
> 
> Thanks Hande for your answer, but I am still confuse with how to get the value of awin，should I try a lot of data, and then select one?
> 
>  Thanks
> 
> penghua
> 
> shandong university
> 
> P.R.China
> 
>  
> 
> 
> 
> 在2008-08-23，"Hande Ustunel" <hande at newton.physics.metu.edu.tr> 写道：
> >Dear penghua,
> >
> >awin is the width of the window(=interval) around each point over which you
> >average the planar average to get the macroscopic average. That is to say,
> >it should correspond to something like, in Latex-ish math,
> >
> >    f_{mav}(x)=\int_{-awin/2}^{awin/2} f_{pav}(x-x') dx'
> >
> >where f is your quantity of choice (density, potential etc).
> >
> >Hope this helps.
> >Best,
> >Hande
> >
> >On Sat, 23 Aug 2008, penghua wrote:
> >
> >>  
> >>  
> >>  Hello everyone,
> >> 
> >>    I used averge.x to calculate the planer planar average (pav) and macroscopic average (mav) of the resulting quantity of a supercell, but I didn¡¯t understand the meaning of the 'awin' in the input file. What is the use of it? Besides when I changed the value of awin, I got different mav curve, so how should I set the value of awin.
> >> 
> >> Any help will be appreciated. 
> >> 
> >>  
> >> 
> >> penghua
> >> 
> >> shandong university
> >> 
> >> penghua8503 at 163.com
> >> 
> >> 
> >
> >-- 
> >Hande Toffoli
> >Department of Physics
> >Office 439
> >Middle East Technical University
> >Ankara 06531, Turkey
> >Tel : +90 312 210 3264
> >http://www.physics.metu.edu.tr/~hande
> >
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> 

-- 
Hande Toffoli
Department of Physics
Office 439
Middle East Technical University
Ankara 06531, Turkey
Tel : +90 312 210 3264
http://www.physics.metu.edu.tr/~hande