[gpaw-users] ASE: Wulff Construction

[Bazhenov, Andrey]

Hello,

I have recently begun to familiarize myself to the Wulff construction. In ase.cluster.wulff, I have found a function wulff_construction. The same function is used by ASE GUI when selecting Setup >> Nanoparticle.

The surface energies that I have calculated for Rh and Pt metals differ dramatically (by a factor of 5-10) from those which ASE GUI applies by default (when I click "Get Structure" in the Nanoparticle window).

What are the units of surface energies passed on to the wulff_construction function? I presumed they must have been eV/Å**2. Where does ASE GUI take the preset surface energies from?

Yours sincerely,


Andrey S. Bazhenov (PhD)
Postdoctoral Researcher

Nanoscience Centre
University of Jyväskylä
Faculty of Mathematics and Science
Department of Chemistry
P.O. Box 35 | FI-40014 | Jyväskylä, FI
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