[CP2K-user] [CP2K:11224] wannier center

[Patrick Gono]

Each oxygen atom in water should have a full shell, 8 electrons, hence 4
wannier centers. Go oxygen atom by atom, and count the 4 closest wannier
centers, eliminating them. The last wannier orbital will then be the excess
electron.

Yours sincerely
Patrick Gono

On Fri, 1 Feb 2019, 11:36 Sohag Biswas <soha... at gmail.com wrote:

> Dear cp2k users,
> I have printed out wanier centers for 64 H2O + e, which gave me HOMO-S1-1
> (alpha spin) and HOMO-s1-2 (beta spin). HOMO-S1-1 contains 449 total number
> atoms (256 wannier centers for 64 H2O and 1 wannier center for excess e).
> So, my question is how to find wannier center for excess electron ? Any
> comments will be highly appreciated.
> Thanks
>
>
> Sohag Biswas
> Charles University, Prague, Czech Republic
>
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