[Ifeffit] Slight Problem with the new ARTEMIS

Norbert Weiher weiher at tech.chem.ethz.ch
Tue Oct 7 10:21:38 CDT 2003


Ciao Bruce,

here are all files necessary to reconstruct the problem. I do the following:

- open a data file
- open a feff calculation
- set all fitting parameters (window, kmin, kmax, etc)
- include the first path and set the nr. of neighbours to 4
- fit it, keep s02 fixed to 0.82, the other parameters vary => 3 Variables.

until here everything is fine. then I do:

- add the 2nd path, set the nr. of atoms in path0001 to 1 and path0002 to 3
- insert the corresponding GUESSes
- fit it. as i set the same e0 and keep s02 fixed, it should be 5 variables 
now, but artemis reports 3 :) when i redo the same fit, it reports the 
correct value.

This behaviour seems to be uniform because I tested it with 3 datafiles 
already.

Hope that helps to track the problem down.

Cheers,

Norbert

-- 
Dr. rer. nat. Norbert Weiher (norbertweiher at yahoo.de)
Institute for Chemical and Bioengineering - ETH Hönggerberg
HCI E 117 - 8093 Zürich - Phone: +41 1 63 3 48 32



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