[Ifeffit] Using FEFF8 with Artemis

Richard Mayes mayes at ion.chem.utk.edu
Thu May 24 15:15:41 CDT 2007


When I started using FEFF8.2 with Artemis (on a WinXP laptop), it took a 
day or two to get everything situated where Artemis would read the input 
file.  For my ease of use, I finally created a separate folder under My 
Documents that I dedicated to FEFF calculations.  At that point, every 
file generated by FEFF was written into that folder (provided that's 
where the FEFF executable is located) and Artemis became happy again and 
started accepting my input files.  There is only one downside (so far), 
when Atoms generates an input file, I have to go into Artemis and copy 
that input file into the folder where FEFF is located before I can do 
the FEFF calculation.

I tried the input file you sent to the list, and this method gives the 
needed files in one folder.  I can send you a copy of the folder 
containing all the generated files if you would like (I would attach it 
to this message, but that would put me over the message size limit for 
the list).  Attached is the Artemis file where I checked to see if 
Artemis imported the paths properly.

Rich Mayes

Barnes Group
450/452 Buehler Hall
Dept. of Chemistry
Univ. of Tennessee
Knoxville, TN 37996
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