[CP2K-user] [CP2K:16950] Dipole moment print in Polarizable Classical MD

[Jürg Hutter]

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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