On 08/29/2014 11:12 AM, huyanyun@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 ------------------------------------ bravel@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/