[CP2K-user] [CP2K:14677] Calculating dipole moments for static dielectric constant calculation. Please help me decide whether and how to use Ewald summation.

Stns ant... at gmail.com
Thu Feb 4 13:27:29 UTC 2021


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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