[Ifeffit] Using FEFF8 with Artemis
Richard Mayes
mayes at ion.chem.utk.edu
Thu May 24 15:15:41 CDT 2007
Scott,
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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