[Wannier] band structure interpolation ends up with wiggly bands

[Nicola Marzari]

On 12/02/2015 06:50, Yu Zhang wrote:

> I have no idea of why your wannier functions are more compact for super
> cell. I usually use primitive cell instead of supercell. Does anyone
> have clue on Aron's issue?
>


Are they truly different? The spread of the WFs is a value that
converges very slowly with respect to k-point sampling, so maybe
difference in the spreads done with different unit cells/sampling
only reflect this (the WFs themselves would look extremely similar, but
the expectation value of the spread, that is calculated in reciprocal
space with finite differences, can be different).

				nicola

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