Dear Kevin, Thank you so much for your answer. Now I have another question. When I finished TELNES calculation, I need the data of broadening. Where can I find it? I only can find unbroadening data in case.elnes. Thank you. Best, Qingping
From: [email protected] [mailto:[email protected]] On Behalf Of Kevin Jorissen Sent: Friday, December 05, 2014 6:17 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] about EELS 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]<mailto:[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]<mailto:[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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