[CP2K-user] [CP2K:13599] Dipole Moment with Berry Phase method

Ant Stone ant... at gmail.com
Tue Jul 14 13:22:18 UTC 2020

Dear Pierre:

I am a newbie, so I hope for your sake that someone more experienced
responds to your question.  However, I thought you might be interested to
know that I have been having the same problem for months now with
understanding how the dipole moment is calculated in CP2K.  I don't think
there is anyone around who knows about this anymore because I asked several
questions myself some months ago and have not had any luck with responses.
I suspect that whoever implemented dipole moment calculation in CP2K may
have left the group.  Unfortunately, I don't know of any other resources
that might help us.

I'm running ab initio simulations and do not want to use Berry Phase.  I
didn't realize I was using it until I had already run some
resource-intensive simulations and now I can't find out how to do a
conversion.  I'd even run the simulations again, but it seems there's no
alternative to using it in CP2K.  So I think the answer to your first
question is yes.  I can't answer your second question.  Good luck.

On Mon, 6 Jul 2020 at 11:19, Pierre-André Cazade <
pierre.a... at gmail.com> wrote:

> Dear CP2K users,
> When using. a classical forcefield, is the dipole moment computed by FIST
> with the Berry Phase method the same thing as what is commonly called the
> Berry Phase? Furthermore, when using the polarizable forcefield, are the
> induced dipoles involved in the calculation of the Berry Phase dipole
> moment?
> Regards,
> Pierre
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