[xcrysden] Vizualization of charge density from calculations by VASP for a particular plane of a crystal

[Tone Kokalj]

On Thu, 2013-01-03 at 09:55 +0100, Usnatdin Ernazarov wrote:
> My question is related to the one entitled "Help regarding cutting
> planes and crystals" by Arvind Ajoy (2009-06-08).  
>  
> Is it possible to vizualize charge density for particular plane of a
> crystal if the results are obtained from calculations by VASP ? 

In general there are two possibilities (which are not equivalent):

(1) calculate the charge density for the whole crystal cell and then you
can display the charge density on any basal AB, AC, or BC plane by
xcrysden

(2) for an arbitrary plane you need to specially calculate the charge
density on that plane (requires some small auxiliary calculation to get
the plane right), in your case by VASP program

I believe there are VASP --> XSF converters. You will need the charge
density in XSF format to display it by xcrysden.

Regards,

-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

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