metal ions in cp2k
qiangl... at gmail.com
Tue Nov 8 15:31:07 CET 2016
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,
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