[ase-users] Fwd: [gpaw-users] ASE: Wulff Construction

[Glen Jenness]

I'm going to beat the moderators on this, and forward this to the ASE users
list :)

To answer your question, whatever units you use in your Wulff are going to
be arbitrary, so long as they make physical sense (i.e. in some energy per
surface area) and are consistent.  What really matters is the relative
magnitude of your surfaces to each other.  I recommend Phys. Rev. B 86,
085457 (2012) for a decent discussion on this.

As to where the preset energies in ASE come from, I am uncertain.

Also, keep in mind that your surface energies are VERY sensitive to choice
of layers, constraints, k-points etc., so make sure they're well converged!

Glen

---------- Forwarded message ----------
From: Bazhenov, Andrey <andrey.s.bazhenov at jyu.fi>
Date: Fri, Mar 6, 2015 at 4:44 AM
Subject: [gpaw-users] ASE: Wulff Construction
To: "gpaw-users at listserv.fysik.dtu.dk" <gpaw-users at listserv.fysik.dtu.dk>


 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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-- 
Dr. Glen Jenness
Catalysis Center for Energy Innovation (CCEI)
University of Delaware
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