[gpaw-users] Interlayer distance

[Jens Jørgen Mortensen]

On 24-10-2011 15:53, Jess Wellendorff wrote:
> Hi Vladislav,
>
> you could loop over the (integer) tags of the Atoms object and use the
> translate([x,y,z]) method.
> Perhaps not really elegant, but easily coded...

Here is one way to do it:

from ase.lattice.surface import fcc111
slab = fcc111('Cu', (2, 2, 3))
slab.positions[-4:, 2] += 0.01

This will add 0.01 Å to the z-coordinate of the last 4 atoms, which will 
be the top layer of this three layer 2x2 slab.

Jens Jørgen

> /Jess W.
>
>
> Vladislav Ivanistsev wrote:
>> Dear all,
>> I would like to customize parameters for ase.lattice.surface /fcc111/.
>> It is known beforehand, that in three layered slab with constraint set
>> for two layers the third layer would be pushed away toward adsorbate.
>> I would like to speed up optimization by defining a small gap between
>> fixed layers and third, relaxed layer. Is there an elegant way to do so?
>> Gratefully,
>> M.Sc. Vladislav Ivanistsev
>> University of Tartu