positron densities

[anurag vohra]

Hi Asier,

did you managed to do something for positron calculation in CP2K?

Regards,
Anurag

On Wednesday, 3 February 2016 22:58:41 UTC+1, Asier Zubiaga wrote:
>
> Hi, 
>
> I am using cp2k to obtain optimized structures and electron densities for 
> another code which calculates the positron distribution inside my system. I 
> am finding quite inefficient this approach and I would prefer to calculate 
> the positron density using the same program. Typical systems to be studied 
> are crystalline solids like metals and semiconductors or porous materials 
> like zeolites.
>
> Does anybody know if it is possible to include the calculation of a 
> positron (with the ions and the electron density frozen) inside cp2k? In 
> case it is not, I would try to write it myself. Is that allowed? 
>
> Btw, I would thank any suggestion about where to start from. 
>
> Cheers, 
>
> Asier 
>
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