[Ifeffit] chi(k) Athena bug?

[Olivier]

Hi Matt,

1) This is not a FEFF related bug. I just had the CORRECTION CARD in the
calculation.

2) This tiny "problem" is not related to chi.dat file. If I save a .chi file
(from raw, mue,... data), then remove the first k values and then try to
read it in again in Athena, the same bug is occurring.

For example, I opened one raw spectrum given as example with the package
(e.g. under Ifeffit\examples\Athena\Fe\Fe.060), saved it as chi spectrum
(without doing any changes), removed the first chi(k) data, then opened the
.chi file back in Athena: I did experience the same "problem".

HTH,

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
Url:http://www.ibp.ethz.ch/people/ojacquat/index
-----Original Message-----
From: ifeffit-bounces at millenia.cars.aps.anl.gov
[mailto:ifeffit-bounces at millenia.cars.aps.anl.gov] On Behalf Of Matt
Newville
Sent: jeudi, 4. septembre 2008 16:28
To: XAFS Analysis using Ifeffit
Subject: Re: [Ifeffit] chi(k) Athena bug?

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
>
>
>
> _______________________________________________
> Ifeffit mailing list
> Ifeffit at millenia.cars.aps.anl.gov
> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
>
>

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