[ase-users] adding adatom on upper terrace of fcc211 stepped surface

[Ask Hjorth Larsen]

Hi,

2018-02-05 18:51 GMT+01:00 Abid Channa via ase-users
<ase-users at listserv.fysik.dtu.dk>:
> Hi ASE users,
>
> I am trying to add adsorbate like Pt at upper terrace near step edge on
> Pt(211) stepped surface. I am trying simple following script and I am
> getting this error
>
> 'position cannot be a name.')

The 211 surface function unfortunately does not support any special
sites.  Maybe someone wants to add them?

The error message has been improved in master.

Best regards
Ask

>
> TypeError: If the atoms are not made by an ase.build function, position
> cannot be a name.
>
>
> My script is :
>
> from ase.build import fcc211, add_adsorbate
>
> from ase.visualize import view
>
> atoms = fcc211('Pt', size=(6,5,5))
>
> add_adsorbate(atoms, 'Pt', 1.5, 'ontop')
>
> atoms.center(vacuum=10.0, axis=2)
>
> view(atoms)
>
> Is there any mistake in my script because fcc211 surface mostly not
> supported special adsorption sites like simple slabs/surfaces.
> Also attached my stepped surface snapshot.
>
>
>
> ___________________________________
>
>                  ABID  ALI
>
> Theoretical Chemistry
> Science Institute, University of Iceland
>
>
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