[DFTB-Plus-User] about external field

[Bálint Aradi]

Hi,

>     Some points on external field in dftb+1.2 need you help.  Does the
> sentence 'electric fields can only be specified for SCC calculation' in
> P30 of the manual mean external field could not be applied in non-SCC
> calculation now?

 Exactly, currently the electric field is only applicable to SCC
calculations. To be honest, doing electric field with non-SCC
calculations is methodologically somewhat questionable. You would then
calculate the interaction of the charges in the system with the external
electric field, but not the interaction of the charges with each other.

  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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