[Pw_forum] Can Quantum Espresso calculate x-ray absorption spectra?

[Yansun Yao]

Dear Lily,

    The short answer to this quesion is yes.  A XAS code has been developed for
Quantum ESPRESSO based on the GIPAW module recently.  We have been doing many
tests since then.  Last week we made the parallel version of this code.  This
code is in shape now.

    The negative part is that we have not finished the user's manual yet (Dr.
Fabris, Please correct me if I am wrong here).  I am approaching my Ph.D.
defense, so have left behind the XAS code for a while.  But we will try to
finish writing it soon.

    We are more than happy if you (and all others) are interested using the XAS
code.  Please contact either Dr. Stefano Fabris or me for more informations. 
The XAS calcualtions involve generating core hole PAW pseudopotentials, so it
is not easy to provide all the information on this short post.

   Best regards,

Yansun Yao

Department of Physics and Engineering Physics
University of Saskatchewan
116 Science Place
Saskatoon, SK S7N 5E2
Canada

(Tel) +1 306 966 6407
(Fax) +1 306 966 6400

Quoting Lily Anh <lily_physics at yahoo.com.sg>

> > Dear all,
> > Can Quantum Espresso calculate x-ray absorption spectra? or you can
> > recommend me some good software to calculate XAS?
> > Regards
> > Lily
> >
> >
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> > Grab the Email name you've always wanted before someone else does!
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