[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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