[Ifeffit] Bugs in new versions of Athena and Artemis

Bruce Ravel ravel at phys.washington.edu
Thu Mar 11 10:30:13 CST 2004

On Thursday 11 March 2004 08:43 am, Schmithals wrote:
> - Previous FEFF paths are not removed from Zip file
> 'Co Cubic 1.apj' is a project where I first set the cluster size to 8
> and then ran Atoms and FEFF and imported all paths. I then set the
> cluster size to 4 and did the procedure again. The second time the same
> number of paths will be imported as in the first case although there
> should only exist a fraction of them. This problem can only be solved by
> deleting first all paths in the zip-file manually (which I do using a
> zip-program) and then run FEFF again.

Running feff repeatedly is indeed a problem in the current version.
In fact, there are issues far beyond the one you bring up here.  It is
going to take me quite a while to fix all of the problems with running
feff repeatedly for the same feff calculation in an artemis project.
There are some seriously subtle issues involved.

The best advice I have for now either:

(1)  Completely delete the feff calculation from the project using the
     discard option in the Feff menu and then start over again

or (2)  Set the cluster size bigger than you anticipate needing and
        just don't worry about all the extra paths being carried
        around in the project file.


 Bruce Ravel  ----------------------------------- ravel at phys.washington.edu
 Code 6134, Building 3, Room 405
 Naval Research Laboratory                          phone: (1) 202 767 2268
 Washington DC 20375, USA                             fax: (1) 202 767 4642

 NRL Synchrotron Radiation Consortium (NRL-SRC)
 Beamlines X11a, X11b, X23b
 National Synchrotron Light Source
 Brookhaven National Laboratory, Upton, NY 11973

 My homepage:    http://feff.phys.washington.edu/~ravel 
 EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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