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

[Jens Jørgen Mortensen]

Den 20.10.2020 kl. 17.04 skrev Andrew Logsdail via ase-users:
> Hi Michael,
> 
> I would recommend Wulffpack, which builds on ASEs infrastructure 
> (https://wulffpack.materialsmodeling.org/). It provides the 
> functionality you are requesting.

How about adding Wulffpack to the list here:

     https://wiki.fysik.dtu.dk/ase/otherprojects.html

Jens Jørgen

> 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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