[Ifeffit] Plotting flattened feffit simulation results

Matt Newville newville at cars.uchicago.edu
Mon Jan 28 22:18:59 CST 2019

Hi Paul,

On Mon, Jan 28, 2019 at 2:57 AM FonsPaul <paul-fons at aist.go.jp> wrote:

> Hi All,
>   I have a rather simple question and a reply for either Larch or athena
> would be welcome.  I have calculated a number of structures using DFT and
> have run feff on each of the appropriate sites and have then averaged the
> E(k) results.  I have no problem reading in the data to athena, however,
> due to the lack of a pre-edge baseline, it is typically not possible to
> choose a reasonable “pre-edge” baseline so that I can plot the data for the
> different structures in “flattened” mode. The “post-edge” baseline works
> very well with the default values (as there is literally no noise in the
> spectra).  My question is how can I induce athena to plot the E(k) data for
> the different structures in “flattened” mode. Ultimately, I will end up
> taking a Fourier transform into real space so I would also like to have a
> proper baseline so I can compare intensities as well.  In effect, the data
> from feff9 is already normalized.  Thanks for any suggestions!

Sorry for the trouble. Perhaps we should add a routine that adds a more
realistic preedge to the Feff XANES calculations, so that the "normal"
pre-edge and normalization steps work better?   I would think that simply
add a segment of 0s for value below the main edge might wok well
enough.....   That would be easy enough to do....

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20190128/b1a66d00/attachment.html>

More information about the Ifeffit mailing list