[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,

Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/


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