[Wannier] Band structure projection

[Jonathan Yates]

On 30 Dec 2017, at 09:16, Abdul Jalil <abdul at mail.ustc.edu.cn> wrote:

> Dear users:
> I want to plot band structure,but I am unable to find band structure projection in wannier90.win file.please see attached files.

Abdul,

 You have set
bands_plot = true

But you haven’t told wannier90 what path in k-space you want to plot. For example (noting that you system looks to be hexagonal).

begin kpoint_path
G 0.0000000000     0.0000000000     0.0000000000  M 0.5000000000    -0.5000000000     0.0000000000
M 0.5000000000    -0.5000000000     0.0000000000  K 0.6666666667    -0.3333333333     0.0000000000 
K 0.6666666667    -0.3333333333     0.0000000000  G 0.0000000000     0.0000000000     0.0000000000
G 0.0000000000     0.0000000000     0.0000000000  A 0.0000000000     0.0000000000     0.5000000000
end kpoint_path

I note that you are using a 15x15x15 kpoint grid. There might be a good reason for this - but I would advise starting with something much coarser, (say 8x8x8 max) and only increase it if you really need to.

 Jonathan
 


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