[Pw_forum] Bandstructure plot with HSE

[dario rocca]

Hi Dhirendra,
I suggest you perform a calculation on an uniform grid as dense as possible
with some empty bands and you extract the band structure along the high
symmetry
directions with a script or manually (of course make sure that the uniform
grid you choose contains points along the high symmetry directions of your
interest).
In principle, as Nicola suggested, you could write down explicitly the
k-points and add some 0 weight k-points for the band structure. In practice
I always got an error message. I think that the problem is that an
"arbitrary" grid of k points do not contain the k+q points necessary for
the exact exchange
calculation; this is not a conceptual problem but simply the code does not
automatically compute the missing k+q orbitals and energies.
Dario Rocca


On Thu, Jul 30, 2015 at 10:18 PM, DHIRENDRA VAIDYA <
dhirendra22121987 at gmail.com> 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
>
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