[Wien] about EELS

[Kevin Jorissen]

Hi Qingping,

the unbroadened eels is in the case.elnes file.  The broadening is done in
a separate step, by the program "broadening".  You can call it by typing "x
broadening".  It uses the file "case.inb".  This file has an ugly input
format, but the parameters are explained in the manual.  The file is
written automatically by the TELNES program.  You can change the
parameters, e.g. the spectrometer broadening (Gaussian).  You can also
change the lifetime (final state) broadening. Sometimes it is too
aggressive and then it can be better to just turn it off.
If you are using w2web, then there should be a button for broadening in the
TELNES workflow page.

The corehole lifetime broadening is taken from a table.  The spectrometer
broadening is taken from input (case.innes).  The final state lifetime
broadening is a guess.  But you should not hesitate to change the
parameters so that you best match your experiment.  (After all, the true
physics is to have energy-dependent broadening determined by the electron
self-energy, and what we do in WIEN2k is only an approximation.)

Please let me know if you need further help.

Cheers,

Kevin


On Sun, Dec 7, 2014 at 6:29 PM, Meng, Qingping <qmeng at bnl.gov> wrote:

>  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> 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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