[Wannier] Problem in getting the wannier function in hexagonal BN mono layer.

[Stepan Tsirkin]

Dear Bikash,

When you use disentanglement, you typically need much more bands to be 
included in the nscf calculation. most probably,  8 bands in your case 
is too few.

Also, not sure about the orbital character, but if using only p bands is 
a proper choice. Isn't it sp2 (or sp3) hybridized? Please, study the 
orbital character of your DFT bands, and choose proper projections. 
probably, you need to add s bands here.

Regards,

Stepan Tsirkin,
University of Zurich,
https://wannier-berri.org.

On 20.05.21 08:52, Bikash Patra wrote:
> Dear experts,
>
> I want to calculate the wannier function of the first six bands of the 
> monolayer of the hexagonal
> boron nitride. I attached all the input files. The spreads are not 
> converging even after 3000 steps.
> I get wiggles in the wannier interpolated band structure as shown in 
> the attached figure.
> I would greatly appreciate any guidance. Thank you in advance.
>
>
>
> with best regards,
> Bikash Patra,
> NISER, Bhubaneswar, India.
>
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