[Ifeffit] How to use Artemis with feff85L

José Carlos Conesa jcconesa at icp.csic.es
Tue Sep 12 11:54:25 CDT 2017


Hi,

I should like to use feff85L within Artemis (from Demeter 0.9.25), just 
to check in my system whether selfconsistency has a role in unifying E0 
values (with feff 6, allowing different E0 for each scatterer leads to 
E0 differences >10 eV, which seems too much to me). I find that after 
loading the EXAFS data (from Athena) and a model (a .cif file containing 
Cu, Ce and O atoms), if I click Run Atoms and then Run Feff with feff6 
as executable I get the usual set of paths that allow me doing a fit of 
the data, but if I try to use the feff85L.exe that comes with the 
Demeter software (by changing the feff executable in the File/Edit 
preferences menu), after clicking the Run Feff button (without including 
the SCF card) a bit of computation happens and after finishing it the 
path list is empty.

¿Any idea of the possible reason why I get no path list?

Thanks in advance

-- 
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Madrid, Spain
www.icp.csic.es
Tel. (+34)915854766



More information about the Ifeffit mailing list