[Wannier] working in IBZ only
julien.vidal at polytechnique.edu
Fri Aug 6 13:07:27 CEST 2010
I have a question about the possible use of symmetries in wannier90. I
want to calculate the wannier functions starting from PBE0 output from PW.
However, the non self-consistent run step described in some tutorial
examples in order to generate wave functions on a uniform grid of k points
in the whole Brillouin zone is computationally intensive when using
orbital dependent functionals. I was wondering if you can use the output
from the self-consistent PBE0 run on a set of k points restricted to the
irreducible Brillouin zone and then run Wannier90 (i.e. bypass the non
self consistent run step)
I guess it may be feasible as it works with abinit but I dont know if it
is the same for PW.
thank you in advance
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