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

[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: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Rajorshi Chattopadhyay <rajors...@gmail.com>
Sent: Tuesday, May 10, 2022 9:48 AM
To: cp...@googlegroups.com
Subject: [CP2K:16936] Dipole moment print in Polarizable Classical MD

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[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. 

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[Jürg Hutter]

Hi

internal quantities in CP2K are in a.u.

regards

JH

________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Rajorshi Chattopadhyay <rajors...@gmail.com>

Sent: Friday, November 18, 2022 4:48 PM
To: cp...@googlegroups.com
Subject: Re: [CP2K:18051] Dipole moment print in Polarizable Classical MD

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 <hut...@chem.uzh.ch<mailto:hut...@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: cp...@googlegroups.com<mailto:cp...@googlegroups.com> <cp...@googlegroups.com<mailto:cp...@googlegroups.com>> on behalf of Rajorshi Chattopadhyay <rajors...@gmail.com<mailto:rajors...@gmail.com>>

Sent: Tuesday, May 10, 2022 9:48 AM

To: cp...@googlegroups.com<mailto:cp...@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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