Dear CP2K community,<div><br /></div><div>I have used the voronoi integration feature of CP2K to dump information related to charge centers and dipole moments. In the *.voronoi file I notice that there are "Position", "Charge", "ChargeCenter" and "Dipole" columns. For a specific atom, I want to compare the "Dipole" value with the "Charge" * ("Position"+"ChargeCenter") value. However, they turn out to be quite different. Does anyone have a suggestion on this?</div><div><br /></div><div>Thanks!</div>
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