[ase-users] nanoparticle out of multi element compounds

[Avakyan L.A.]

Dear Zarrini,

I have some scripts for 2-component nanoparticles building (core-shell, alloy)
published on guthub: https://github.com/lavakyan/ase-bimetall
They are not so elegant and pythonic as Christopher's,
but (hope) still can be of use.

I think that POSCAR file should be easily converted from any other format (like xyz)
by ase-gui, openbabel, etc.

Leon

> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 25 Aug 2015 07:33:37 -0400
> From: Christopher Wright <cjwright4242 at gmail.com>
> To: zarrini at staff.uni-marburg.de
> Cc: ase-users at listserv.fysik.dtu.dk
> Subject: Re: [ase-users] nanoparticle out of multi element compounds
> Message-ID:
> 	<CAJiGiVqzuk4w_f0Qi-AahcgNWweHSuGm7P0SE2bWH25++t7-Cw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> You could take the unit cell of the material you want to make into a
> nanoparticle, repeat it a bunch of times and then delete the atoms you
> don?t need.
> For a spherical particle this might look like
>
> import ase.io as aseioimport numpy as np
> def build_sphere_np(file_name, radius):
>      """
>      Build a spherical nanoparticle
>      :param file_name: ASE loadable atomic positions
>      :param radius: Radius of particle in Angstroms
>      :return:
>      """
>      atoms = aseio.read(file_name)
>      cell_dist = atoms.get_cell()
>      multiple = np.ceil(2 * radius / cell_dist.diagonal()).astype(int)
>      atoms = atoms.repeat(multiple)
>      com = atoms.get_center_of_mass()
>      atoms.translate(-com)
>      del atoms[[atom.index for atom in atoms
>                 if np.sqrt(np.dot(atom.position, atom.position)) >=
>                 np.sqrt(radius ** 2)]]
>      atoms.center()
>      atoms.set_pbc((False, False, False))
>      return atoms
>
> ?
>
> On Mon, Aug 24, 2015 at 5:51 PM, <zarrini at staff.uni-marburg.de> wrote:
>
>> Dear ASE users,
>>
>> The ASE "nanoparticle module" is just able to generate nanoparticle out of
>> a bulk single element compounds like FCC \ce{Ni}, ..., however, I would be
>> so appreciated if anybody pointed out how to generate nanoparticle (POSCAR)
>> out of a bulk of multi element compounds, like "\ce{A3B}" for instance.
>>
>> Cheers,
>>
>> Zarrini
>>
>> _______________________________________________
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>> ase-users at listserv.fysik.dtu.dk
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>>
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