[Pw_forum] XSpectre hybrid functional

[Matteo Calandra]

>Dear All,
>                I am interested in using XSpectra in QE to do some hybrid
>functional XANES calculations. Some hybrid functionals such as B3LYP, HSE,
>and PBE0 have been implemented in QE and I am wondering if these
>functionals can be used to do XANES calculations? Thanks.

Currently hybrid funtionals are not implemented. I planned to do it as soon as I have time (and I do not have a lot of time, unfortunately).

M.


-- 
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Matteo Calandra, Directeur de Recherche (DR2)
Institut de Minéralogie et de Physique des Milieux Condensés de Paris
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