[DFTB-Plus-User] question on Ewald summation in coulomb.F90

Bálint Aradi aradi at uni-bremen.de
Mon Jan 7 12:12:27 CET 2019

Dear Wei,

the calculation of the Ewald is for sure correct, as you obtain the
correct Madelung energy with it. (I just checked it for simple cubic

You should take into account, that ususally we only sum over the half of
the Brillouin-zone, which must be compensated by a factor of two in the
reciprocal part. I am not sure, where the other factor 2's are comming
from, it could be the energy units? (Hartree vs. Rydberg?)

  Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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