[ase-users] Calculating surface areas for facets of Wulff nanoparticles

[Andrew Logsdail]

Hi Michael,

I would recommend Wulffpack, which builds on ASEs infrastructure (https://wulffpack.materialsmodeling.org/). It provides the functionality you are requesting.

All the best,

Andy


From: <ase-users-bounces at listserv.fysik.dtu.dk> on behalf of Michael Higham via ase-users <ase-users at listserv.fysik.dtu.dk>
Reply to: Michael Higham <HighamM at cardiff.ac.uk>
Date: Tuesday, 20 October 2020 at 15:41
To: "ase-users at listserv.fysik.dtu.dk" <ase-users at listserv.fysik.dtu.dk>
Subject: [ase-users] Calculating surface areas for facets of Wulff nanoparticles

Dear All,

I am a new user of ASE. I have been experimenting with the Wulff nanoparticle construction functionality. Having calculated surface energies in VASP for a variety of low-index surfaces of my metal, I would like to use the Wulff method to generate structures for typical nanoparticles of various sizes. So far, ASE has proved very useful in this respect - it was easy enough to simply input my calculated surface energies and there are dialogue options to request ASE generate Wulff nanoparticles of a certain approximate diameter or containing a certain number of atoms. My question is: is there an easy way in ASE to obtain volumes and surface areas for each facet of generated nanoparticles? Of course, I can calculate these manually, but it would save a great deal of time if there is a way to request this as output from ASE. Any suggestions would be most appreciated.

Yours faithfully, MDH.
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