[ase-users] Cleaving hcp facets for binary alloys

[Ask Hjorth Larsen]

Dear Lara,

Am Mi., 27. Mai 2020 um 12:17 Uhr schrieb Lara Kabalan via ase-users
<ase-users at listserv.fysik.dtu.dk>:
>
> Dear ASE-users,
>
> I am trying to build hcp0001 facet for binary alloys such as PdZn, the issue with ase is once I want to cleave  my slab using for example: slab = hcp0001("PdZn", a= 3.0, c=5.0,  size=(1, 1, 10)) it would not work with the error Z = atomic_numbers[symbol], KeyError: 'PdZn', so basically it does not take the keyword  "PdZn", how could I cleave my hcp facet in this case,

Right, it takes only one symbol.  But you can fix it afterwards:

    atoms = hcp0001('Pd', a=3, c=5)
    atoms.symbols[::2] = 'Zn'

Best regards
Ask

>
> Kind Regards,
>
> Lara
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