[Wannier] Eq. (B1) not satisfied in kmesh_get (1)

[Nicola Marzari]

I presume your shells/stars of b_k vectors are not sufficient to
reproduce a 3-dim gradient. Have a close look at which shells have been
chosen.

(e.g. - in a cubic crystal, the smallest shell (a star of 6 vectors) is 
good.
in a tetragonal crystal, one shell will be a star of 4 vecors, or of 2 
vectors,
and won't be enough to describe a gradient).

                 nicola



On 11/16/10 8:02 PM, Jian-Xin Zhu wrote:
> Dear Wannier users,
>
> Sometimes when I run wannier90.x -pp case,
>
> I get the following error as written to case.wout file
>
> ....
>   Exiting.......
>   Eq. (B1) not satisfied in kmesh_get (1)
> .....
>
> What's the reason for this type of error and how can I get it resolved?
>
> Thanks,
>
> Jianxin
>
>
>


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Prof Nicola Marzari   Department of Materials Science and Engineering
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