Hi Qingping, looks like you have it mostly figured out already:
1/ These are all the same. 2/ That's correct. You'll find an estimate of the onset energy itself in case.outputelnes (or in case.outputc), but you often have to shift them a bit to align with the experiment anyway. Chemical shifts however are typically much more accurate than the absolute values of edge onsets. 3/ That's right. Cheers, Kevin On Fri, Dec 5, 2014 at 4:49 AM, Meng, Qingping <[email protected]> wrote: > Dear wien2k's users, > I have some questions about calculated EELS. > 1) why the title of x-coordinate in some EElS figures use Energy-loss, and > sometimes use Energy above Fermi, or Energy above threshold? Are they > different? > 2) 0 point of x-coordinate is the value of edge onset? > 3) if I want to calculate L2 L3 peak, I need input n=2, l=1 in input file. > Thank you. > Best wishes, > Qingping > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > >
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