anu... at gmail.com
Wed Jul 19 13:11:59 UTC 2017
did you managed to do something for positron calculation in CP2K?
On Wednesday, 3 February 2016 22:58:41 UTC+1, Asier Zubiaga wrote:
> 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.
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