[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.
B
--
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
EXAFS software: http://cars9.uchicago.edu/~ravel/software/
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