[Wannier] Fixed centers?

[nicolas poilvert]

Dear Nicolas,

I am unsure whether you can "force" the wannier centres
to be the ones you give, but at least you can "guide" the
wannierisation operation by defining the "guiding_centres"
keyword to be ".true." in the master Wannier90 input.

But maybe you already did that !

Nicolas

On Fri, Nov 11, 2011 at 9:35 AM, Nicolas Lorente <nicolas.lorente at cin2.es>wrote:

>  Hi,
>
> is there anyway of fixing the Wannier centers so they don't move during
> the minimization of the spread?
>
> This can be useful to identify symmetries or to assign some physical
> meaning to certain Wannier functions (we
> are interested in "defining" an impurity, and sometimes the Wannier
> functions move away from the impurity).
>
> Thanks,
>
> Nicolás
>
> --
> Nicolás Lorente
> Centro de Investigación en Nanociencia y Nanotecnología
> Campus de la UAB
> E-08193 Bellaterra
> Tel. (+34) 935868410
>
>
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>


-- 
Nicolas POILVERT, PhD
Post-doctoral Fellow
Rowland Institute at Harvard
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