[Pw_forum] Bandstructure with HSE06

[Lorenzo Paulatto]

> Or, as we do in case of DOS i.e. nscf is not needed if we add hybrid to
> our calculation, we can directly run dos; do we move to bands.in directly
> after scf with hybrid? 

Dear Vipul,
if you don't do a nscf/band calculation, you will get the band structure on 
the points of the regular grid you used for the scf calculation. This can be 
enough for computing the band gap, but won't make a nice plot.

kind regards

> Because hybrid flags are not compatible with NSCF,
> there is a huge difference in the energy levels also for scf (with HSE06)
> and nscf (without HSE06).


-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
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