[Pw_forum] XSpectra hybrid functional

Giuseppe Mattioli giuseppe.mattioli at ism.cnr.it
Wed Oct 24 10:41:15 CEST 2012

Dear Felix

>  Did you also try XANES
> of solid state materials?

I don't.

> it was not possible to do XANES with hybrid functionals at that
> time

It is possible indeed, in the sense that the XSPECTRA code does not stop complaining if you perform 
the calculation starting from an electronic density calculated by using hybrid functionals (or 
DFT+U). But the XSPECTRA code has not a calculation kernel including EXX terms, as just pointed out 
by Matteo Calandra. Thus:

1) if you have good reasons to perform hybrid scf calculations you may also try to perform XSPECTRA 
calculations on the top.

2) check the results, as usual...

3) do not reply to the forum digest... I've seen your message only by chance!



On Tuesday 23 October 2012 23:10:35 Matteo Calandra wrote:
> >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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