[Pw_forum] Query on band crossing

[Nicola Marzari]

Dear Ajit,


it's not a trivial question to answer; probably the best solution is to
use Wannier functions as interpolators - see e.g. the
discussion here (http://arxiv.org/abs/1112.5411).

				nicola



On 11/04/2012 06:06, Ajit Vallabhaneni wrote:
> Dear Users and developers,
>
>                   I have a question regarding the crossing of branches in electron and phonon dispersion plots. Since the no. of elec bands vary from 1 to nbnd and phonon branches vary from 1 to 3*nat, in the output files they are written usually from the minimum to maximum.
>
>     I want to make sure whether for different points in the BZ, the bands are always considered in the same order (from min to max) without considering any crossing of bands in both scf and also e-ph calculations. What is the best way to distinguish or track one band across the entire BZ? I believe for phonons, the eigen vectors could help to some extent, then what about electrons?
>
>
> Thanks
> Ajit
>
>
>
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-- 

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