[DFTB-Plus-User] repulsive potential

[Ben Hourahine]

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 
>
>
>
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      Dr. B. Hourahine, SUPA, Department of Physics,
    University of Strathclyde, John Anderson Building,
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