[Wien] Calculating ELNES-Spectra

[Michael Frotscher]

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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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