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 <[email protected]> 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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- 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
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
