Considering charge on vacancies in cp2k

Matt W mattwa... at
Thu May 25 21:40:46 UTC 2017


generally in DFT codes you cannot specify particular distributions of 
electrons, merely find the lowest energy total electron density.

What you can do is provide an initial geometry that would favour the 
'excess' charge being where you want it to go.


On Wednesday, May 24, 2017 at 10:04:38 PM UTC+1, anurag vohra wrote:
> Hi,
> I wonder if charge on vacancies (singly or doubly negatively charged) can 
> be considered in bulk Ge using cp2k. As far as I know charge on the total 
> system can be changed but doesn't it assures charge is localized at vacancy 
> or it is evenly distributed over the system?
> I would like to study formation energies for vacancies with different 
> charges in bulk Ge system, does anyone has idea how to do this in cp2k? Any 
> sort of help is appreciated.
> Regards,
> Anurag 
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