[DFTB-Plus-User] about dipole moment

Bálint Aradi aradi at uni-bremen.de
Wed Jan 11 09:12:53 CET 2017

On 10.01.2017 15:28, 王翠红 wrote:
> Dear DFTB+ members, When I optimize the structure for which the
> "charge=1",  there is no result of "dipole moment" at the end of
> "detailed.out", but when "charge=0" it has? How can i get the dipole
> moment? thank you very much for your help. Sincerely, cuihong

Charged systems do not have a well defined dipole moment, as shifting
your reference point (origin) would change the dipole moment. Therefore,
we do not write out any dipole moment in those cases.

Best regards,


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

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