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 < [email protected]> 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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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