[Pw_forum] disentanglement in Wannier90

[Nicola Marzari]

Dear Hanghui,


there is a wannier mailing list, linked from the Wannier90 
www.wannier.org site.

Please post detailed information - very difficult to understand what's
wrong (or not) from the email below.

				nicola



On 23/06/2013 23:52, Hanghui Chen wrote:
> To whom it may concern,
>      I am not sure whether this is the right place to pose the question.
>      I have a question about Wannier90.x. I have encountered an
> interesting case in which the minimization of disentanglement is not
> converged. However, the code proceeds to do the Wannierization.
> Ironically, the Wannier functions look fine and the band structures are
> well reproduced.
>      Now I am a little bit confused. What is the point of
> disentanglement? If the minimization is not converged, can we still get
> good Wannier functions?
>      Thank you very much.
>
> Hanghui Chen
> Department of Physics
> Columbia University
>
>
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> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>


-- 

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