[Pw_forum] HSE

[William Parker]

Anna, Carlo, other interested QE users,

QE does not have HSE (at least, as of version 4.1.2).  Hybrid functionals
such as B3LYP and PBE0 that use exact exchange without screening are
implemented (activated, as Carlo mentioned, by putting -DEXX in the DFLAGS
of the make.sys file before compiling).  Is anyone working on adding
screened exchange?  It's on my list of things to do but not too near the
top.

--William

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William Parker              Tel :  +1 (614) 292-2887
Graduate Research Associate Fax :  +1 (614) 292-7557
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On Fri, 2 Apr 2010, Carlo Nervi wrote:

> Anna,
> as far as I know (perhaps others should confirm what I'm writing) the
> HSE functional can be employed, provided that you compile QE with -DEXX.
>
> A different problem is the generation of PP by ld1.x with the desired
> functional.
> 	Carlo
>
> Anna Maria Ferrari ha scritto:
> > Dear All
> > I would be interested in the use of HSE functional.
> > I know that for the moment the suggestion is to use usual PBE, PW91
> > pseudopotentail
> > since HSE pseudo are not available. Am I right?
> > Anyway I would like to know if there is an example in the PWSCF list of
> > examples
> > or a documentation that i should know in order
> > to prepare a correct input for this long-range scheme?
> >
> > thanks
> > anna
> >
> > ***********************************
> > Anna Maria Ferrari
> > Dipartimento Chimica IFM
> > Università di Torino
> > via P. Giuria 5
> > 10125 Torino ITALY
> >
> > phone  ++39 +11 6707563
> > fax       ++39 +11 670 7855
> > ***********************************
> >
> >
> > ------------------------------------------------------------------------
> >
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>
> --
> ------------------------------------------------------
> Carlo Nervi carlo.nervi at unito.it Tel:+39 011 6707507/8
> Fax: +39 011 6707855   -   Dipartimento di Chimica IFM
> via P. Giuria 7, 10125 Torino, Italy
> http://lem.ch.unito.it/
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