<div dir="ltr">Hi Dr. Juerg Hutter,<div><br></div><div>Thank you for the information.</div><div><br></div><div>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 ?</div><div><br></div><div>I thank you in advance for your help/suggestions. </div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 12 May 2022 at 11:17, Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch">hutter@chem.uzh.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">Hi<br>
<br>
Unfortunately, it seems that no such option is available. If you have access to the CP2K source<br>
you can easily add a print statement to the code. At the end of fist_pol_evaluate in<br>
fist_pol_scf.F the type multipoles has all the information needed.<br>
<br>
regards<br>
<br>
Juerg Hutter<br>
<br>
________________________________________<br>
From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Rajorshi Chattopadhyay <<a href="mailto:rajorshichat@gmail.com" target="_blank">rajorshichat@gmail.com</a>><br>
Sent: Tuesday, May 10, 2022 9:48 AM<br>
To: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a><br>
Subject: [CP2K:16936] Dipole moment print in Polarizable Classical MD<br>
<br>
Dear all,<br>
<br>
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:<br>
<br>
&FORCE_EVAL<br>
METHOD FIST<br>
&MM<br>
&PRINT<br>
&DIPOLE<br>
FILENAME=dipole_moment.out<br>
&END DIPOLE<br>
<br>
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 ?<br>
<br>
--<br>
With Regards,<br>
Rajorshi Chattopadhyay,<br>
PhD Researcher in Mineralogy/Crystallography,<br>
Institut für Geologie und Mineralogie,<br>
Universität zu Köln, Germany<br>
<br>
<br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><font face="Arial, sans-serif"><span style="line-height:16.12px">With Regards,</span></font></div><div><font face="Arial, sans-serif">Rajorshi Chattopadhyay,</font></div><div><font face="Arial, sans-serif">PhD Researcher in Mineralogy/Crystallography,</font></div><div><font face="Arial, sans-serif"><span style="line-height:16.12px">Institut für Geologie und Mineralogie,</span></font></div><div><font face="Arial, sans-serif"><span style="line-height:16.12px">Universität zu Köln, Germany<br></span></font></div><div style="font-size:small"><br></div><div style="font-size:small"><span style="line-height:16.12px;font-size:12.8px"></span></div></div></div></div></div>
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