How can I calculate the band structure using the hybrid functional (HSE06) in Abinit code ?

20 March 2022 1 5K Report

Dear Abinit users, I would like to calculate the complete band structure using the hybrid functional (HSE06), is this possible in v8.10.3? Can anyone provide a help on the general procedure to follow? That will be much appreciated. Thanks! O.Namir

Farouk Ladjailia

For an account the band calculate, we follow the following

after init_lapw and run_lapw

band structure - boton fcc, bcc

create klist band

x lapw1-band

edit-insp copie Ef and put in xxxxxxx and save

x spaghette -plot band structure

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