Olivier, This is a bit confusing. I want to be sure I understand the most salient point: 1. You have a file of chi(k) that does not start at 0 2. The current version of Athena fails to read this correctly. 3. The current version of Artemis is able to read this correctly. Is that right? Can I see the data file? (Once again: problems can't be fixed if I cannot reproduce them on my own computer.) B On Wednesday 03 September 2008 19:33:31 Olivier 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@env.ethz.ch
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