[gpaw-users] Interlayer distance

[Jess Wellendorff]

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...

/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

-- 
Jess Wellendorff Pedersen

ph.d student
Center for Atomic-scale Materials Design (CAMD)
Department of Physics
Technical University of Denmark (DTU)