[DFTB-Plus-User] dipole moment (periodic systems)

[Bálint Aradi]

On 01/23/2017 12:49 PM, Gergely Juhasz wrote:
> Dear all, I would like to calculate the dipole moment of a system
> that has (1D) periodicity. For non-periodic systems, it is
> automatically calculated - however it is not in the output file for
> periodic ones. Is there a tool or keyword I can request this
> calculation? Thank you in forward! Gergely Juhasz

For non-periodic systems, the dipole moment can be easily calculated using

d = sum_A q_A R_A

and is well defined, provided the systems in neutral. The same procedure
does not work for periodic systems, as you can arbitarily set the origin
(the system is infinite), and depending on its choice, you would get
different dipole moments. This is, why we do not calculate the 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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