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

Sohag Biswas soha... at gmail.com
Mon Feb 4 15:27:02 UTC 2019

Thanks Patrick for your kind reply. But I found that, the wannier center of 
excess electron is changing in every frame. So, it's difficult to search 
frame by frame. So is there any better option to do that one ? 

On Friday, February 1, 2019 at 12:26:29 PM UTC+1, Patrick Gono wrote:
> 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 <soh... at gmail.com <javascript:> 
> 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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