[Wien] Slab relaxation

[Peter Blaha]

You should get identical relaxations when
a) the k-mesh is equivalent (cannot be reached for sqrt(3) !!!!)
b) not any additional superstructure/surface reconstruction occurs
    (like "dimerization", bucklng,....), which was not allowed in the
    small cell.

John Appleton schrieb:
> Dear users,
> I wish to ask a question about surface interlayer relaxation. I would 
> like to
> know if the interlayer relaxation is dependent or independent of the 
> surface
> unit cell geometry. As an example, If I relax fcc (111) slabs having 
> 1x1, sqrt(3)xsqrt(3)-R30, and 2x2  surface unit cells, will I get the same
> interlayer expansion/contraction after relaxations and surface energy? 
> Assuming that the computational conditions do not change e.g. basis set,
> vacuum, k-mesh (as equivalent as possible), convergence criteria, etc. 
> Thank you.
> 
> 
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