[Wien] Optic - brunching ratio

[prasenjit roy]

Dear Prof. Blaha and WIEN2K users,

                    I am calculating XMCD spectra for 3d transition metal
elements Using Wien2k ver 13.0. While calculating the xmcd signal for Fe
and Mn, I used the Lorentzian broadening parameters to match the
experimental L23 brunching ratios.
So in case.injoint I used a lorentzian broadening of 1.8 eV and 0.4 eV for
Fe  edge and 2.0 eV and 0.6 eV for Mn edge {in 6th line of case.injoint }.
This matches with the experimental xmcd spectra. But my question is that,
are we free to choose the lorentzian broadeing parameters in order to match
the experiment? or there is some fixed values (viz. 0.8 eV and 0.4 eV) that
we always need to use. To cheack this, I use, 0.8 and 0.4 in the 6th line
of case.injoint, but then the spectra does not matches with the brunching
ratios of the experiment at all. Kindly let me know which is the correct
way to do the calculation.

With kind regards,

Prasenjit Roy
Electronic Structures of Materials
Radboud University
Nijmegen
+31 (0) 24 36 52805
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