File received. Thank you very much Bruce.
Yanyun
Quoting Bruce Ravel <bra...@bnl.gov>:
On 08/29/2014 11:12 AM, huyan...@physics.utoronto.ca wrote:
I was trying to figure out the absorber's occupancy sites. As I tried
one of the possible site I didn't get a good fit or it seems I am in the
wrong track, I went back to change the atom's coordination in Feff.inp,
assuming a displacement, then re-run feff and do fitting again.
As this would be problem, I will not do this again, instead, I will load
more .cif files and run all Feff before I do fitting.
It was my intent that what you want should be done by populating the
list of Feff calculations -- a separate Feff window for each time you
run Feff. I am sorry for your frustration, it's hard for me to
anticipate all the ways that Artemis -- a rather complicated program
-- can be used.
Attached is a project file containing only the most recent fit from
the project file you sent. It loads and will run the fit to
completion with a non-ridiculous result. That said, I had to make
some assumptions about your intent in the fitting model, so you should
examine the fit carefully. Hopefully it will help you recover at
least some of your lost hard work.
I should also say that producing the attached project file was
time-consuming and tedious -- it's not a service that i want to
provide.
I am about to make a change to Artemis that will make it so you cannot
rerun Feff once you begin building a fitting model. Hopefully that
will, in the future, obviate the problem you and Matt report. For
now, the work-around is to have the discipline not to re-run Feff.
B
--
Bruce Ravel ------------------------------------ bra...@bnl.gov
National Institute of Standards and Technology
Synchrotron Science Group at NSLS --- Beamlines U7A, X24A, X23A2
Building 535A
Upton NY, 11973
Homepage: http://bruceravel.github.io/home/
Software: https://github.com/bruceravel
Demeter: http://bruceravel.github.io/demeter/
_______________________________________________
Ifeffit mailing list
Ifeffit@millenia.cars.aps.anl.gov
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
