[Pw_forum] Bandstructure plot with HSE

[Nicola Marzari]

On 30/07/2015 22:18, DHIRENDRA VAIDYA wrote:
> Hi,
>
> As HSE doesn't allow nscf calculations, its not possible to plot a
> bandstructure along high symmetry lines. I am wondering if I can use
> wannier90 post processing after HSE-scf calculations?
> Can anyone please provide an expert comment?
>
> Thanks,
> Dhirendra



Hi Dhirendra,


I think one possibility, maybe not very efficient, would also be to
write explicitly all your kpoints in the scf calculation, with the
correct weight, followed by the k-points along high symmetry lines,
with zero weight.

This would certianly work for a non-hybrid calculation - not sure in
the hybrid case (I'd guess so?).

				nicola
-- 
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Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project