[Wannier] band structure interpolation ends up with wiggly bands

[Aron Szabo]

I also suspect it might be some numerical error arising from the 
different k sampling. I'm going to check how it converges with respect 
to the number of k points. I did not plot the Wannier functions, but 
their centers are quite close to each other, so I guess they are indeed 
identical, or at least "quite similar".
Thanks,
Aron

On 02/12/2015 03:54 PM, Nicola Marzari wrote:
> 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
>
> ----------------------------------------------------------------------
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
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