[CP2K-user] [CP2K:16936] Dipole moment print in Polarizable Classical MD

[Rajorshi Chattopadhyay]

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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