[CP2K-user] [CP2K:19740] Content of *.voronoi file

Fangyong Yan fangyongyan2023 at gmail.com
Sat Jan 13 08:00:16 UTC 2024


Dear Hana,

Dipole moment for  a neutral molecule or molecular system including ionic
liquids with the total charge = 0, is invariant from your choice of
coordinate systems (you shift your original coordinate center from (0,0,0)
to (a,b,x)), the dipole moment does not change.
However, this does not apply to charge species. So if you calculate the
dipole moment of an Emim cation, it does not have strict physical meaning
because once you change your center to a new center, the dipole moment
changes. However, if you put a cation and an anion together, then the
dipole moment is meaningful.
On the other hand, the time derivative of dipole moment, is also invariant
to the choice of coordinate system.

Best regards,

Fangyong

On Thu, Jan 11, 2024 at 7:56 AM Hana <holiaei2 at illinois.edu> wrote:

> Dear CP2K community,
>
> 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?
>
> Thanks!
>
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