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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