[DFTB-Plus-User] poisson solver with or without GreensFunction

[Ben Hourahine]

Hello Theodoros,

Your boundary conditions are not open, so while you could use the
Green's function solver, this is not mandatory as there are no
semi-infinite contacts. Instead, conventional eigensolution can be used.

it is also possible to directly output the electrostatic potential
without using the Poisson solver for code versions from 18.2 onwards.
For non-open boundary calculations the ElectrostaticPotential options in
analysis canbe used with regular gamma functional electrostatics. This
is probably faster than using the Poisson solver.

Regards

Ben

On 09/11/18 06:58, Theodoros Leontiou wrote:
>
> Dear dftb+ experts,
>
>
> I am interested in calculating the electrostatic potential of a
> system. I have successfully done so using the Electrostatics =
> Poisson  option of your negf version
>
> without specifying any device (at least I get some potential which I
> plot and makes sense). However, I have not used any other option for
> the eigensolver i.e no Eigensolver = GreensFunction.
>
> How necessary is this ?
>
>
> Best
>
>
> Theodoros
>
>  
>
>
>
>
>
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    University of Strathclyde, John Anderson Building,
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