[Wien] about EELS

[Kevin Jorissen]

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
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20141205/fe3daa98/attachment.html>