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Band structure along symmetry lines using HSE functional

PostPosted: Thu Feb 28, 2019 4:15 pm
by anhhv
Dear ABINIT developers,

I wonder that the computation for band structures along symmetry lines using HSE is available now? Thank you so much.

Best regards,
Viet-Anh

Re: Band structure along symmetry lines using HSE functional

PostPosted: Mon Mar 04, 2019 2:49 pm
by jollet
Dear Viet-Ahn,

Unfortunately, the computation for band structure with hybrid functionals is not yet implemented in ABINIT.

Best Regards

François

Re: Band structure along symmetry lines using HSE functional

PostPosted: Tue Mar 19, 2019 10:59 am
by AdamOlejniczak
Dear ABINIT Developers and Users,

I also want to calculate the band structure with HSE functional.

In other topic Marc Torrent posted that the computation of band structure is possible when each k-point will be calculated separately. (see this topic)

Dear Hazem,

For the time being, it is not possible to restart a non-self-consistent calculation with Hybrid functional (Fock) from a density file. It make sense because Fock operator depends directly on the WF.
In a future realease of Abinit, it will (for sure) be possible to restart from the WF.
Meanwhile, to plot a band structure, your only possibility it to compute manually each k-point (have a whole set of key-points containing the ones you want to plot).

Regards,
Marc Torrent
CEA - Bruyères-le-Chatel
France


How to do this correctly?

I have another question on HSE functional. It is possible to change the value of the omega parameter?

Best Regards
Adam Olejniczak