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

[Jonathan Yates]

On 16 Nov 2010, at 20:02, 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?

Jianxin,

 The code is trying to find a good set of b-vectors to make a finite difference representation of the position operator (see the CPC article for technical details). It has done this successfully for the gamma point, but has failed when trying to use those b-vectors for the other k-points in the grid. This could be caused by not specifying the k-points to sufficient precision in the win file (eg 0.666 vs 0.66666666666). There is a script in the utilities directory called kmesh.pl that will write the k-points with sufficient precision.
 If this does not resolve the problem, please post the win file.

 Yours
  Jonathan




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