[CP2K-user] [CP2K:18051] Dipole moment print in Polarizable Classical MD

[Rajorshi Chattopadhyay]

Hi Dr. Juerg Hutter,

Thank you for the information.

I could print out the individual dipole moments from fist_pol_scf.F.
However, I am not able to figure out the unit of the dipoles being printed.
>From the source code it seems that dipole is being computed by the eqn.
p=alpha*E. So, is this also printed in atomic units ?

I thank you in advance for your help/suggestions.

On Thu, 12 May 2022 at 11:17, Jürg Hutter <hutter at chem.uzh.ch> wrote:

> Hi
>
> Unfortunately, it seems that no such option is available. If you have
> access to the CP2K source
> you can easily add a print statement to the code. At the end of
> fist_pol_evaluate in
> fist_pol_scf.F the type multipoles has all the information needed.
>
> regards
>
> Juerg Hutter
>
> ________________________________________
> From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Rajorshi
> Chattopadhyay <rajorshichat at gmail.com>
> Sent: Tuesday, May 10, 2022 9:48 AM
> To: cp2k at googlegroups.com
> Subject: [CP2K:16936] Dipole moment print in Polarizable Classical MD
>
> Dear all,
>
> I am trying to use the Polarizable Ion Model (PIM) implemented in cp2k. My
> aim is to optimize parameters of the polarisation energy by matching dipole
> moments from PIM against dipole moments obtained from AIMD. In the PIM
> model, dipole moments are calculated at each time step by self consistent
> minimization of the polarisation energy. But I am not able to print the
> dipole moment of each atom at each timestep from the PIM calculation. I
> have tried using:
>
> &FORCE_EVAL
>   METHOD FIST
>   &MM
>    &PRINT
>      &DIPOLE
>         FILENAME=dipole_moment.out
>      &END DIPOLE
>
> This only prints the total dipole moment of the system. Is there any other
> way to print the dipole moment of each atom at each time step ?
>
> --
> With Regards,
> Rajorshi Chattopadhyay,
> PhD Researcher in Mineralogy/Crystallography,
> Institut für Geologie und Mineralogie,
> Universität zu Köln, Germany
>
>
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-- 
With Regards,
Rajorshi Chattopadhyay,
PhD Researcher in Mineralogy/Crystallography,
Institut für Geologie und Mineralogie,
Universität zu Köln, Germany

​

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