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 <[email protected]
<mailto:[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
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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/>
mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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