[Wien] Calculating ELNES-Spectra

[Jorissen Kevin]

Hi Michael,
summing over all atoms of a given element is not implemented in the telnes-code.  I programmed a little script for myself which can do this, this is not very complicated.
As to  your second question, the '0' of the elnes spectrum corresponds to the threshold energy that you specify in case.innes.  So the 'real' energy loss is given by that on the x-axis, plus the threshold energy of case.innes.  The energy of the electron beam does not shift the spectrum w.r.t. the x-axis.
 
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: Michael Frotscher [mailto:frotscher at chemie.uni-hamburg.de] 
	Verzonden: do 11/27/2003 11:07 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] Calculating ELNES-Spectra
	
	

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	Hello, Wien-ML
	
	I'm currently trying to calculate ELNES-Spectra of several modifications of
	boron and am not entirely sure I'm doing this correctly.
	
	The SCF-cycle went fine and also the Tasks/ELNES-part runs smoothly. However,
	I'm not sure I got the settings correct, as the resulting plots show little
	similarity with the spectra we measured.
	
	I understand that the second line in case.innes is defined as:
	line 2:
	    free format
	    NATO, NEQ           Number of the selected atom (in case.struct file), number of
	the equivalent position (set to to sum over all equivalent positions)
	
	So by setting this to 1,0 I sum over all atoms generated by symmetry from atom
	position "1" in case.struct. Is there a way to sum over all atoms of one
	element? This might be the reason for the difference between calculation and
	experiment, as I would need to summarize over the entire elementary cell.
	
	Second my ELNES-plot starts at 0 eV. I have entered the energy of the incident
	electrons (line 7) as well as the energy loss of the first edge (line 6), but
	those values influence the plot only slightly, instead of shifting the
	x-axis, as I would have expected.
	
	Sincerely,
	- --
	Michael Frotscher
	Institute of Inorganic and Applied Chemistry
	University of Hamburg, Germany
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