[Wannier] Supercells and symmetry

[Nicolas Lorente]

On 24/08/12 16:46, Elias Assmann wrote:
> Dear Wannier list,
>
> I am working on a t2g system with cubic symmetry, such that the t2g
> bands are degenerate.  In particular, I am looking at the "simple"
> (1x1x1) unit cell and a 1x1x2 supercell (no impurity or anything --
> this is just for testing purposes).  Note also that I am using
> Wien2k/Wien2Wannier.
>
> My concern is that the symmetry between xy and xz/yz is broken in the
> Wannier projection for the supercell.  (At the DFT level the symmetry
> seems correct, meaning that the DOS and bandstructure agree, the
> latter modulo backfolding of course).

Dear Elias,

We experienced a similar problem in the past, and we traced it back to 
the Wannier centers that somehow were breaking the symmetry at some 
point. Do your Wannier centers keep the symmetry in the 1x1x2 supercell?

Not sure this helps.

Best wishes,

Nicolás


-- 
Nicolás Lorente
Centro de Investigación en Nanociencia y Nanotecnología
Campus de la UAB
E-08193 Bellaterra
Tel. (+34) 935868410

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