I am trying to find the band structure of 2D SiC using HSE functional in quantum espresso. As QE does not support non-scf calculation of hybrid functionals like HSE and my necessity is to find the value of the band gap only, i included nbnd and fixed occupation so that scf output will show the highest and lowest occupied level where from I will be able to find the band gap.
But when HSE functional is implemented, these highest and lowest occupied level appear in three places with different values. Among these, the first one is the most feasible one, others are not like that but result of first one is as same as there PBE-GGA is used.
So, what is the way to do that?
(I have attached the sic scf output file with HSE functional.
Please anyone help me. I am in an urgent situation)
Hi Naim
Please can you share the solution to this problem. Also how do you add the hybrid functional in the scf.in please.
thank you so much.
Hi Idris,
You may go to the following video link:
https://m.youtube.com/watch?v=LDoCJeF4kzY
Respected all,
Please help me as i am also stuck with how to perform HSE calculation of a two dimensional material and how to get its electronic band structure. Naim Ferdous Idris Muhammad Chiromawa
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