[Ifeffit] chi(k) Athena bug?

[Matt Newville]

Hi Olivier,

This sounds like it might be due to bugs in both Feff and
Ifeffit/Athena.  That is,

a) Feff's chi.dat should start at k=0, not at k=1.4Ang^-1.  Any ideas
why this might have happened??   If you'd like us to understand this
issue better, post the feff.inp file.

b) Ifeffit/Athena is able to read chi(k) data that starts at k>0, in
general.   But I can believe that it might recognize a chi.dat file
from Feff, and read it in expecting it to start at k=0.   That could
cause the trouble you're seeing, though I would not expect athena to
freeze because of such a problem.


--Matt


On Wed, Sep 3, 2008 at 6:33 PM, Olivier <olivier.jacquat at env.ethz.ch> wrote:
> Dear all,
>
>
>
> I recently performed FEFF calculations to model chi(k) spectra. The
> generated chi.dat files had chi(k) data starting at 1.4k.
>
>
>
> When importing the data (chi.dat) in Athena (version 0.8.056) using IFEFFIT
> 1.2.11 (XP OS), Athena was not able to interpolate the data from 0 to xk (x
> being the starting k value of the file, in my case 1.4). Thus Athena could
> only read the data in but no changes were visible in the plot window when
> changing parameters (e.g. k-weight, looking at the FT). The plot window just
> "froze". Yet the echo and Ifeffit buffer indicated that the changes had been
> taken into account. I tried to uncheck the buffering and storing options in
> the plot window without success.
>
>
>
> In contrast, with the newest version of Artemis (i.e. 0.8.012, or previous
> versions of Athena, e.g. 0.8.054), I was able to read and play with any chi
> data.
>
>
>
> To look at the data in Athena 0.8.056 I simply added a 0-1.4k interval with
> a 0.05k grid and set chi(k) to 0 in this interval.
>
>
>
> Do you also experience this tiny Athena 0.8.056 (XP OS) bug?
>
> Or is there a workaround?
>
>
>
> Best regards,
>
>
>
> Oli
>
>
>
> ++++++++++++++++++++++++++++++++++++:-)
> Olivier Jacquat
> Soil Chemistry group
> Institut of Biogeochemistry and Pollutant Dynamics
> ETH Zürich
> Universitätstrasse 16, CHN F71
> 8092 Zürich-Switzerland
> Tel: +41 44 633 60 28
> Fax: +41 44 633 11 18
> Email: olivier.jacquat at env.ethz.ch
>
>
>
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