[CP2K-user] [CP2K:14691] 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 15:19:36 UTC 2021


Dear Juerg:

That is very helpful.  Thank you.  I will now go back to my old 
calculations (where I got the Berry Phase dipole, used periodic boundary 
conditions, and calculated values for the dielectric constant that were off 
by many orders of magnitude) and double-check my units.  However, I checked 
them previously so think I probably have a different problem.  

This is the fluctuation formula I have been using:
https://www.cp2k.org/exercises:2015_ethz_mmm:monte_carlo_ice

If anyone knows of any reason it would be inappropriate/inconsistent with 
the input file I posted, it would be great to know.  Thank you again for 
your help; this has been troubling me for a long time.
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