Dear CP2K users, <div><br /></div><div>I hope it's okay to insert my own question into this old conservation. Sorry in advance if it's not. I tried to make my own post about my issue, but didn't get any answers so far.</div><div><br /></div><div>I am also trying to calculate static dielectric constants of 3D periodic systems using the fluctuation formula, but I also get values that are 1-2 orders of magnitude off when using PERIODIC TRUE and the Berry Phase dipole moments. </div><div><br /></div><div>Is there something fundamental about the output of the dipole moments that I don't understand? I thought that for every step, the components (x, y and z) of the total dipole moment of my unit cell are printed (in Debye and in a.u.). </div><div><br /></div><div>I gave my input file for the MD simulation and my python script for the calculation of the dielectric constant here: https://groups.google.com/g/cp2k/c/KU_JGMdWrro .</div><div>Please be aware that I now know that I need to omit the factor 4*pi, however I still get very wrong results.</div><div><br /></div><div>I would be super thankful for any help with my problem! I am getting quite desperate with this problem...</div><div><br /></div><div>Best wishes,</div><div><br /></div><div>Nathalie Smith<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">hut...@chem.uzh.ch schrieb am Donnerstag, 4. Februar 2021 um 16:04:49 UTC+1:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi
<br>
<br>that is wrong advice. You have to use the Berry phase dipole
<br>in periodic settings.
<br>Probably you were using the polarization/volume, check the units!
<br>You might have to multiply by the cell volume (again units!).
<br>
<br>regards
<br>
<br>Juerg Hutter
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<br>Juerg Hutter Phone : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" target="_blank" rel="nofollow">++41 44 635 4491</a>
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<br>Universität Zürich E-mail: <a href data-email-masked rel="nofollow">hut...@chem.uzh.ch</a>
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich, Switzerland
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<br>From: "Stns"
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<br>Date: 02/04/2021 02:45PM
<br>Subject: Re: [CP2K:14691] Calculating dipole moments for static dielectric constant calculation. Please help me decide whether and how to use Ewald summation.
<br>
<br>Dear Juerg:
<br>
<br>Thank you very much for confirming that.
<br>
<br>Your reply makes sense, but I have been using "PERIODIC FALSE" because someone advised me that that's the only way to get "traditional" dipole moments that can be used with fluctuation formulas for calculating the dielectric constant. When I previously didn't use it, I was getting Berry Phase dipole moments that led to dielectric constant values that were many orders of magnitude off. If there are any comments you can make about this, I would be grateful.
<br>
<br>It sounds like you are saying that I should use "PERIODIC TRUE." If you have time and see any other changes I should make to be able to use fluctuation-type formulas for calculating the dielectric constant and get reasonable values, I would welcome any tips. Many thanks.
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