Hi Stefano,
I have the following question: let's say I have a data set for which I would like to try a long series of possible models and monitor the result of the fits. The models are geometric variations of a starting structure.I have all related feff.inp files for each model ready. Is there a way to process the data so that I can get out the related fits? I do not think I can do this using artemis, but maybe there is a set of commands to be given from the command line?
Thanks Stefano
The short answer is no. The long answer is sure. But the script that you need to write is long and complicated. You have to teach the computer how to model the structure for all the variations so that it will make the appropriate variables to determine in the fit, and also how to handle the output. These tools are not incorporated into ifeffit. I am responding to your request, because I did this as a graduate student. Back in the old days, I was using atoms, feff, and feffit. The program that I wrote moves the atoms in a unit cell, writes out a atoms.inp file, runs atoms, runs feff, makes a feffit.inp file and runs a fit, and then makes a spread sheet to compare the answers. If you are interested, I wrote is a small EXAFS paper about this script, and would be happy to share. S.D. Kelly, R. Ingalls, and E. A. Stern, "Determining crystalline atomic positions using XAFS, a new addition to the UWXAFS analysis package," Journal of Synchrotron Radiation. 8 311-313, 2001. In the end, I think that you will agree that you have a lot of work ahead of you. HTH Shelly