Dear Giuseppe and M.V Kondrin,
Thank you very much for your suggestion and such a fruitful discussion.
Looks like there is no direct way to plot the band structure using a hybrid
functional. However, as you suggested this can be done with some tricks and
techniques. I never heard about the scissor
Dear Giuseppe,
Thank you for very pertinent comment. Of course, I have meant
stoichiometric materials, not the defect structures. Indeed, in the
latter case band structure is not well defined notion, but probably DOS
for some supercell approximation of defect structure is more robust.
Dear M. V. Kondrin
The "scissors operator" strategy can be appropriate in the case of
stoichiometric materials, but it may be not when you investigate
defects or dopants in a host matrix, where the band structure (and the
DOS) can depend on the localization of electronic charge on defects
I also performed calculations using HSE06 functional for obtaining
electron DOS (using projwfc.x). It is compatible with hybrid functionals
and usually provide correct values of electron bandgaps. After that I
just used "scissors" operation on electron band structure obtained using
standard
AFAIK, nscf calculations are not compatible with EXX functionals.
There are a few workarounds, like manually adding the band path as
"fake" k-points with weight=0 to the regular grid obtained by the
automatic distribution used in the scf calculation.
I generally perform EXX calculations
Hi Giuseppe,
Thank you very much for your detailed reply. I followed the instructions
and was able to complete the SCF calculation. Also, I did an NSCF
calculation using the same combination you suggested as a pre-step to
perform the band calculation. My ultimate aim is to get the band gap using
a
Dear Rameswar Bhattacharjee
I don't know if this is the actual source of error, but I strongly
recommend to use norm-conserving pseudopotentials when performing EXX
calculations. You have generally no speed-up with US because ecutrho
is more or less often the same, and in your case you
Hi Everyone,
I am trying to get a band structure using a hybrid functional. As suggested
previously in this forum I choose PBE0 functional with pbe-ultrasoft
pseudopotential. The calculation starts fine and scf iteration converges
smoothly. But the job is stuck and does not complete with the last
