[Pw_forum] Pw_forum Digest, Vol 64, Issue 57

[Feng Tian]

 Dear Giuseppe,
                      Thanks for sharing experience. Did you also try XANES
of solid state materials?In 2009 lecture slide(
https://www.google.com/search?q=lectures_xas.pdf&ie=utf-8&oe=utf-8&aq=t&rls=org.mozilla:en-US:official&client=firefox-a),
the author said (in lecture slide 52) it was not possible to do XANES with
hybrid functionals at that time, seems right now it's been implemented for
solid state materials too? Thanks.

Felix
Sincerely

On Tue, Oct 23, 2012 at 6:00 AM, <pw_forum-request at pwscf.org> wrote:

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>    1. Re: Can QE do XANES calculations using hybrid functionals
>       (Giuseppe Mattioli)
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> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 23 Oct 2012 11:45:38 +0200
> From: Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
> Subject: Re: [Pw_forum] Can QE do XANES calculations using hybrid
>         functionals
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <201210231145.39141.giuseppe.mattioli at ism.cnr.it>
> Content-Type: Text/Plain;  charset="iso-8859-15"
>
>
> Dear Felix
> I've performed XANES, or NEXAFS, if you prefer, calculations (on
> molecules) after B3LYP runs, with
> (apparently) good results.
>
> HTH
>
> Giuseppe
>
>
> On Tuesday 23 October 2012 02:59:12 Feng Tian 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.
> >
> >
> >
> > Felix
>
> --
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>
>    Giuseppe Mattioli
>    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>    v. Salaria Km 29,300 - C.P. 10
>    I 00015 - Monterotondo Stazione (RM)
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>    E-mail: <giuseppe.mattioli at ism.cnr.it>
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