[CP2K-user] wannier center

Sohag Biswas soha... at gmail.com
Fri Feb 1 10:35:56 UTC 2019

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.

Sohag Biswas
Charles University, Prague, Czech Republic
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