[Pw_forum] band gap from hybrid pseudopotentials

[Lorenzo Paulatto]

Hello Saqlain,
it is the functional, not the psuedopotentials, that is hybrid. And, as far
as I know, you cannot do a non-scf calculation with hybrid functional (the
code should raise an error, there are some deep technical reason for this).
If I were you I would recheck the input and output files to be sure you're
actually doing what you think you are doing.

hth

On 4 August 2016 at 19:34, saqlain <saqlain at bilkent.edu.tr> wrote:

> Dear QE users
>
> I would like to use QE for calculating band gap with hybrid
> pseusopotentials approach.
>
> after going from the discussions available at different sites, I have
> done the calculation in this way: vc-relax the system, did scf and then
> nscf followed by band structure calculation. My questions are,
>
> 1. How can I now extract the band gap from the file generated by bands.x?
>
> 2. in the scf and nscf output files, I can't see Fermi energy. How can I
> know about the Fermi energy?
>
> 3. The scf and nscf files contain, highest occupied and lowest occupied
> levels? what is meaning of this? does the highest occupied level mean
> Fermi energy?
>
> 4. does the difference of highest occupied and lowest occupied level
> correspond to band gap?
>
> your response would be highly appreciated
>
> Msaqlain
>
> Bilknet, Ankara. Turkey
>
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-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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