[QE-users] WFs confined within the unit-cell

[EMANUEL ALBERTO MARTINEZ]

Hello everyone,

I have a simple question regarding to the localization of WFs. It seems to
be intuitive that an individual spread for each MLWF less than the size of
unit-cell ensures that it is localized well-within the unit-cell. I need to
justify some models I'm creating and I recently realized that It could
exist rare systems in which the MLWFs can surpass the size of the unit-cell
or even have another periodicity. These cases will break my approximations.
Could you give me any references about the spread values and the
localization within the unit-cell? I know It could sound senseless, but I
need to make it as clear as possible.

Thanks in advance!

-- 

Emanuel A. Martínez

Departamento de Física de Materiales

Universidad Complutense de Madrid
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