[ase-users] ASE.UTILS.GEOMETRY question

[Jens Jørgen Mortensen]

Den 01-02-2013 11:49, S. Sanchez skrev:
>
> Dear ASE users,
>
> I have a rather simple question, regarding the "ase.utils.geometry" 
> module.
>
> I was able to construct a (111) surface out of a crystalline system 
> that contains 2 different atoms. Now, I want to know how can I control 
> the beginning/termination of my surface.
>
> That is, if I want the first and last layers of my slab to have the 
> same type of atoms, how can I do that? Could you please advice?
>
> After running my script, I got the following 6-layer slab:
> layer-1 Atom_A
> layer-2 Atom_B
> layer-3 Atom_B
> layer-4 Atom_A
> layer-5 Atom_B
> layer-6 Atom_B
>
> However, I'd like to have something like this:
> layer-1 Atom_B
> layer-2 Atom_A
> layer-3 Atom_B
> layer-4 Atom_B
> layer-5 Atom_A
> layer-6 Atom_B
>

Maybe you can just make a thick slab and then cut off what you don't need:

del atoms[atoms.positions[:, 2] > 23.4]
del atoms[atoms.positions[:, 2] < 12.3]

(atoms.positions[:, 2] are the z-coordinates of your atoms)

Jens Jørgen

> Best,
> SS
>
>
>
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