[Wannier] CoSi2 wannier

Jesse Vaitkus jesse.vaitkus at rmit.edu.au
Sat Feb 13 03:06:13 CET 2016


Hello Kuang,

unfortunately not much can be done without a little bit more information,
could you post an image of the bands you list to project?

This will help us know if disentanglement is needed.

It is also preferable if you provide the re rest of your .win file.

Otherwise general advice is to make sure that your system is well converged
before wannierisation with a suitable number of k points.

Cheers,
Jesse Vaitkus
On 13/02/2016 12:51 pm, "KuangChung Wang" <kevin60105 at gmail.com> wrote:

> Dear wannier community:
>
> I am trying to work on CoSi2. Using the initial projection as shown.
> However, the spreading is still quite large. Wonder if there are good
> suggestions on how to choose the projections. Or if the disentanglement is
> needed in this case. Thank you.
>
>   Begin Projections
>
>   Co:sp3;l=2
>
>   Si:sp3
>
>   End Projections
>
> --
> Sincerely,
> Kuang Wang
> Ph.D. Student||Electrical Engineering | Purdue U.
>
>
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