[CP2K-user] Dipole Moment with Berry Phase method

[Hossam Elgabarty]

Dear Nt,

Looking back at your previous questions, I think I might have misunderstood 
what you meant. If your question is about _printing_ the dipole moment 
using a non-periodic position operator, then you can simply choose:

PERIODIC .FALSE.

in this section:
https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/LOCALIZE/PRINT/TOTAL_DIPOLE.html

Of course you can always do this on snapshots extracted from the 
trajectory. Whether this is eventually consistent or not with your choice 
of boundary conditions is upon you to decide.

Best regards,
Hossam

On Tuesday, July 14, 2020 at 8:39:54 PM UTC+2, Nt wrote:
>
> Dear Hossam,
>
> Thank you very much indeed.  I'm relieved there's a solution.  Would you 
> mind if I prepared an input file and ran it by you next week?  
>
> Regards, Nt.
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200715/0cabe0db/attachment.htm>