[CP2K-user] non-zero Hirschfeld total charge
Katarina S.
stanc... at gmail.com
Fri Oct 16 08:47:37 UTC 2020
Dear CP2K community,
I was running cell optimization of a MOF system (ZIF-8). To my surprise at
the end of optimization, I got total Hirshfeld charge around 1.5 while
Mulliken is 0. The structure with which I am working should be neutral,
thus Mulliken seems OK. Is there any explanation while Hirschfeld is not 0?
Attached are my input files as well as the output.
Thank you!
Kind regards,
Katarina
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