[Wien] about EELS

[Kevin Jorissen]

Hi Qingping,

I believe it's called case.broadspec.  Does that file exist?  I've changed
the names of some files in the new code version I'm preparing.

Cheers,

Kevin


On Mon, Dec 8, 2014 at 3:53 PM, Meng, Qingping <qmeng at bnl.gov> wrote:

>  Hi Kevin,
>
> Thank you so much for your answer. I need the data after broadening
> calculation. I will plot figure myself. I do not know the name of output
> file after broadening. Could you tell me the file name. Thank you.
>
> Best wishes,
>
> 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:* Monday, December 08, 2014 9:44 AM
>
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] about EELS
>
>
>
> 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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