metal ions in cp2k

Vladimir Rybkin rybk... at gmail.com
Tue Nov 8 16:03:55 CET 2016


Dear Li,

there are Mulliken and Hirshfeld population analyses in CP2K, which provide 
partial charges on atoms. 
To keep charges separated you need a large simulation cell. Alternatively, 
you may consider a charged cell (no counter ions). This is simpler to do, 
although, the large cell is even more a must.

Yours,

Vladimir 

вторник, 8 ноября 2016 г., 15:31:07 UTC+1 пользователь Qiang Li написал:
>
> Dear all,
> I found several publications dealing with metal ions in the AIMD 
> calculations, Zn(2+) for example. The way I see it is that the authors use 
> Cl- counter ions to neutralize the system. However, how one can make sure 
> that the charge of the two ions are well separated, i.e. Zn (2+) and Cl 
> (-1) ? is there any charge analysis available  in CP2K 4.1 ? Any 
> suggestions are appreciated.
> All the bests,
> Li
>  
>
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