[CP2K-user] [CP2K:14691] Calculating dipole moments for static dielectric constant calculation. Please help me decide whether and how to use Ewald summation.

[hut... at chem.uzh.ch]

Hi

that is wrong advice. You have to use the Berry phase dipole
in periodic settings.
Probably you were using the polarization/volume, check the units!
You might have to multiply by the cell volume (again units!).

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Stns" 
Sent by: cp... at googlegroups.com
Date: 02/04/2021 02:45PM
Subject: Re: [CP2K:14691] Calculating dipole moments for static dielectric constant calculation. Please help me decide whether and how to use Ewald summation.

Dear Juerg:

Thank you very much for confirming that. 

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.  

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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