[gpaw-users] smoothness of external potential

[Pekka Koskinen]

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
tel.+358 (0)14 260 4717 (työ/work)
tel.+358 (0)40 356 4460 (koti/home)
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