[xcrysden] Charge density calculation

[Tone Kokalj]

On Thu, 2012-07-05 at 14:07 -0400, Gulcin Tetiker wrote:
> Hi All,
> 
> I am trying to calculate the individual charge density of lithium- graphene system. And i would like to know how much charge graphene and lithium have individually. For example;  % 80 graphene ,% 20 lithium.
> 
> Is there a way to do so? 

You may try to calculate Bader charges. E.g., see
http://theory.cm.utexas.edu/bader/

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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