metal ions in cp2k

Qiang Li qiangl... at gmail.com
Tue Nov 8 15:31:07 CET 2016


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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