[gpaw-users] smoothness of external potential

[Mikkel Strange]

Hi,

yes, specify vext on the fine grid in units of Hartrees. Step like 
potentials should be ok.
I seem to remember Carsten Rostgaard succesfully performing calculations 
with a "box" shaped external potential.

Best,
Mikkel
Pekka Koskinen wrote:
> Hi,
>
> I've understood an arbitrary external potential can be applied in GPAW by
>
> from gpaw.external_potential import ExternalPotential
> cals = Calculator(external=ExternalPotential(vext_g))
>
> where vext_g is the potential on the fine grid and in Hartrees. Is 
> that correct? If so, how smooth should the potential be? Would a 
> step-like behavior in external potential be illegal or merely a matter 
> of (possibly) problematic convergence?
>
> Regards,
> Pekka
>
> --------------------------------
> Pekka Koskinen
> NanoScience Center
> Department of physics
> University of Jyväskylä
> http://www.iki.fi/pekka.koskinen <http://www.iki.fi/pekka.koskinen>
> tel.+358 (0)14 260 4717 (työ/work)
> tel.+358 (0)40 356 4460 (koti/home)
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