[DFTB-Plus-User] The fifth column of the xyz output file

[Bálint Aradi]

>
> It is perhaps the SCC charges, I guess, but I cannot figure out how
> these numbers came out.

Yes, those are the atomic populations. (Not the net charges, but the 
number of electrons on the given atom.)

   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/