[CP2K-user] [CP2K:14689] Calculating dipole moments for static dielectric constant calculation. Please help me decide whether and how to use Ewald summation.

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

Yes, don't use "PERIODIC FALSE" = non-periodic dipole in the
DIPOLE section when doing periodic calculations.

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 02:27PM
Subject: Re: [CP2K:14689] Calculating dipole moments for static dielectric constant calculation. Please help me decide whether and how to use Ewald summation.

Dear Juerg:

Thank you for your reply.  May I please check that I understand you?  

You said that I am already using the Ewald method.  Are you also saying that I should NOT be using "PERIODIC FALSE" as in the snippet below?  Or is my input file correct?  Sorry to trouble you; I would like to make sure I understand.
&DFT
    &PRINT
      &MOMENTS
      FILENAME = moments
      ADD_LAST NUMERIC
      PERIODIC FALSE
      &EACH
        MD 1
      &END
      &END MOMENTS
    &END PRINT
  ...
Thank you.
  
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