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
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@env.ethz.ch
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