[Pw_forum] band gap from hybrid pseudopotentials

[MSaqlain]

Dear Pulatto

Thanks for your correction. Yes, it is true that the code performs nsf 
in DFT mode. However, my concern was that neither scf (with hybrid 
scheme) nor the nscf (DFT only) of my system has any information about 
the Fermi energy.

Can you please trough some light on this issue? If the the system is 
relaxed with paw/us peusodos, Is it fair enough to use NC pseudos with 
hybrid scheme for obtaining band gap?


On 08/06/2016 04:56 PM, Lorenzo Paulatto wrote:
> 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 
> <mailto: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/ 
> <http://www-int.impmc.upmc.fr/%7Epaulatto/>
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