[Wien] about EELS

[Meng, Qingping]

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: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] 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 <qmeng at bnl.gov<mailto:qmeng at bnl.gov>> 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

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