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
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html