[Ifeffit] Re: Incorporating FEFF8 into IFEFFIT

Bruce Ravel bravel at anl.gov
Thu Sep 28 08:12:58 CDT 2006

On Thursday 28 September 2006 07:57, Richard Mayes wrote:
> I have just recieved a copy of FEFF8.  Is there a way to incorporate it
> into Artemis on the windows version of IFEFFIT?  In theory, we should be
> able to play a "shell game" with the names of the executable files and
> get FEFF8 to work while IFEFFIT thinks it's running FEFF6l (by changing
> the FEFF6l.exe file to something else, and rename the FEFF8 file to
> FEFF6l.exe) and then replace the DAT files to those for FEFF8.
> Is this possible or is it just better to run FEFF8 independently and
> import the .inp files into Artemis?

There are at least two ways to do what you want to do:

1. You can run any version of feff outside of Artemis and import the feff.inp
   file using "Open files" in the File menu.  This will import the feff.inp
   file, produce the interpretation page, and ask you haw many paths you'd
   like to import.

2. Go to "Edit preferences" in the Edit menu.  Change feff->feff_executable to
   point at feff8.  You may need to make that a fully resolved filename --
   i.e. someting like "/usr/local/bin/feff8" or "C:\Program
   Files\whatever\feff8".  Also, change atoms->feff_version to 8 so that the
   Atoms part of Artemis writes out the correct kind of feff.inp file.  From
   there, everythiung should work normally.  You may also wish to play around
   with atoms->template.  By default, Artemis will write a feff.inp file for
   feff8 that does *not* do self-consistency.  I made that choice because the
   self-consistency loop is time consuming and I want the user to make a
   concious decision about running feff that way.

Two more notes:

 ** It has already been suggested that the preferences page for
    feff->feff_executable should involve a file selection dialog
 ** This question needs an entry on the Ifeffit FAQ page.

 Bruce Ravel  ---------------------------------------------- bravel at anl.gov

 Molecular Environmental Science Group, Building 203, Room E-165
 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007

 Argonne National Laboratory         phone and voice mail: (1) 630 252 5033
 Argonne IL 60439, USA                                fax: (1) 630 252 9793

 My homepage:    http://cars9.uchicago.edu/~ravel 
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