[DFTB-Plus-User] Potential profile along unitcell

[Ben Hourahine]

Hello David,

The 18.1 release added options to export the potential directly from the
analysis block (look for ElectrostaticPotential in the manual).

This doesn't have an option to average in the plane normal to a
direction, but can export the potential on a grid which can then be
averaged.

Regards

Ben

On 12/09/18 09:18, David A. Cornil wrote:
>
> Dear DFTB+ users,
>
>  
>
> I have a question about the way to extract an electrostatic potential
> profile along z-axis for a periodical interface system.
>
> Is there a post-processing tools to do that from the charge density
> distribution ?
>
> I see in the manual that there is a Poisson solver for transport
> calculation. Can that be used to get the potential profile ?
>
>  
>
> Thanks in advance,
>
>  
>
> David
>
>  
>
> ============================
>
>  
>
> David /"Pocket"/ CORNIL, PhD
>
> Assistant de recherches 
>
>  
>
> Laboratory for Chemistry of Novel Materials (CMN)
>
> University of Mons (UMONS)
>
> 20 Place du Parc
>
> 7000 MONS (BELGIUM)
>
>  
>
> Mendeleiev Building - 104
>
> _phone_ : +32 (0)65 37 38 69
>
> _e-mail :_ David.Cornil at umons.ac.be <mailto:David.Cornil at umons.ac.be>
>
>
>
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      Dr. B. Hourahine, SUPA, Department of Physics,
    University of Strathclyde, John Anderson Building,
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