[Wannier] Fixed centers?

[Nicola Marzari]

On 11/11/2011 15:35, Nicolas Lorente 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


Hi Nicolas,


the answer is just fixing them :-) . The modifications that one
needs to do to the functional are written here:
http://journals.aps.org/prb/pdf/10.1103/PhysRevB.90.165125

				nicola

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Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL