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

[Jakob Schiøtz]

Hi all,

I am afraid the missing docs are my fault.  Will be fixed (eventually).

The "get structure" button only loads crystal structure and lattice constant from the ASE data module, the sample surface energies in the GUI module are the same regardless of material.  So it is completely normal that you will find other energies if you actually calculate them.  The only important thing about the energies is their ratio, so the unit does not matter as long as they all have the same unit; and that the unit is energy/area, not energy/atom.

Best regards

Jakob


________________________________
From: Marcin Dulak
Sent: Tuesday, March 31, 2015 8:48
To: Bazhenov, Andrey; gpaw-users at listserv.fysik.dtu.dk; Jakob Schiøtz
Cc: ase-users; Glen Jenness
Subject: Re: [gpaw-users] ASE: Wulff Construction

Hi,

is anybody familiar with Wulff construction?
It seems completely missing from the ASE documentation and tests are missing.
This post belongs really to ase-users.

Best regards,

Marcin

On 03/06/2015 10:44 AM, Bazhenov, Andrey wrote:
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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