[Wien] composite x-ray spectrum.

[Peter Blaha]

You should definitely NOT add the individual spectra, unless they are
from the SAME atom (but of different lattice sites),
 because all these spectra are also MEASURED
individually.
Please read a little bit about theory of X-ra spectra. It is the
particular feature that a core hole of one atom is involved, and thus
spectra of different atoms (and different types of spectra (K,L,..)
appear at different energies in experiment.

In case that you have really several atomic sites with the same atom, you
may add the spectra (multiplied with their respective multiplicities
(MULT). If you are not comfortable in Linux, transfer the spectra to MS
windows and add them eg. in Excel or Origin,.....

> I think that if I want to add spectra of several atoms
> I must weight each of them with some additional
> parameters , if yes ,can any one tell me what is
> parameters that I must consider?
> Thanks in advance.
> Regards.
>
> Jorissen Kevin <Kevin.Jorissen at ua.ac.be> wrote:
> > The xspec program calculates just one edge, so you
> > have to calculate all edges separately and sum the
> > results afterwards.
> >
> > Maybe you can use the scripts I posted on the ML
> > some time ago to calculate spectra for all atoms in
> > the unit cell and add them (you'll have to change 'x
> > elnes' to 'x spec' and case.innes to case.inxs).
> > If these are not sophisticated enough, you can
> > always write your own program or shell script or
> > improve on my scripts.
> >
> > Good luck,
> >
> > Kevin.
> >
> > PS I'll be away for a few weeks, so I will not be
> > able to give you any help concerning the scripts for
> > some time.  They're pretty simple, though.
> >
> >
> >  -----Oorspronkelijk bericht-----
> >  Van: shokoufe khosravi
> > [mailto:shokoufe_khosravi at yahoo.com]
> >  Verzonden: za 7/17/2004 2:42
> >  Aan: wien at zeus.theochem.tuwien.ac.at
> >  CC:
> >  Onderwerp: [Wien] composite x-ray spectrum.
> >
> >
> >
> >  Dear all.
> >  I want to work about x-ray spectrum . I can plot
> >  several atomic spectra but I don't know how to plot
> >  composite spectrum from two atoms or total spectrum
> > of
> >  the sample (containing impurity).
> >  Any comment appreciated.
> >  Best regards.
> >
> >
> >
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>
> > ATTACHMENT part 2 application/ms-tnef
> name=winmail.dat
>
>
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                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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