[DFTB-Plus-User] repulsive potential

Ben Hourahine benjamin.hourahine at strath.ac.uk
Fri Jun 15 01:22:55 CEST 2018


Yes,


turn on


Analysis = {
  AtomResolvedEnergies = Yes
}


and check detailed.out.


Regards


Ben


On 14/06/18 14:55, James A Charles wrote:
>
> Hello,
>
>
> Is it possible to get the repulsive potential felt by each atom? Or
> the total energy resolved for each atom? I have two distinct regions
> that I want energy information about. 
>
>
> Thanks,
>
> James 
>
>
>
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user

-- 
      Dr. B. Hourahine, SUPA, Department of Physics,
    University of Strathclyde, John Anderson Building,
            107 Rottenrow, Glasgow G4 0NG, UK.
    +44 141 548 2325, benjamin.hourahine at strath.ac.uk

2013/4 THE Awards Entrepreneurial University of the Year
      2012/13 THE Awards UK University of the Year

   The University of Strathclyde is a charitable body,
        registered in Scotland, number SC015263

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20180615/4fffa22a/attachment-0001.html>


More information about the DFTB-Plus-User mailing list