band structure changed after HF calculation

[leeru]

Dear all
when I use QE to study the band structure of Ca6N2AsSb, it is direct bandgap located at k point 1 (the gamma point), however, after the HF calculation it is still direct bandgap, but it shifted to point 3 (not the gamma point), anyone can help, see the attached screenshot.

[Daniele Varsano]

Dear Leeru,

can you please sign your post with your full name and affiliation? This is a rule of the forum and you can do once for all by filling your signature in the user profile.

Not easy to understand from the screenshot only, I suggest you to inspect and compare all the energies in the BZ and see how the band structure has changed.
Please note that the HF occupation report make sense only if you have calculated the HF energies for all the k points and bands around the Fermi energies.

Best,

Daniele

[leeru]

Dear Daniele

Thank you for your reply, I have updated my signature, I don't do the HF calculation for all the points around fermi level but only one point, maybe the result is not sensible.

Regards
Ru

[Daniele Varsano]

Dear Ru,
in this case, have a look at the HF corrections you are interested in without looking at the gap report.
The latter is not the correct one if all the energies have not been corrected consistently.

Best,
Daniele