rdinp is the input routine for feff -- the error message means that for some reason feff6 could not open the input file (e.g. feff is running correctly and cannot find the input file). Now in the echo area, artemis claims the feff.inp file is being created. feff will attempt to open an "feff.inp" file from the directory in which it is invoked (e.g. something like: ls -l ~/.horae/stash/artemis.project.1/data0.feff3: total 776 drwxr-xr-x 41 paulfons paulfons 1394 Sep 5 19:07 ./ drwxr-xr-x 13 paulfons paulfons 442 Sep 5 19:07 ../ -rw-r--r-- 1 paulfons paulfons 701 Sep 5 19:07 atoms.inp -rw-r--r-- 1 paulfons paulfons 6388 Sep 5 19:07 feff.inp -rw-r--r-- 1 paulfons paulfons 7228 Sep 5 19:07 feff.run -rw-r--r-- 1 paulfons paulfons 4666 Sep 5 19:07 feff0001.dat -rw-r--r-- 1 paulfons paulfons 4666 Sep 5 19:07 feff0002.dat You must be in this directory for feff to work (e.g. from the terminal). You might try this and see what happens. Otherwise, the error message for feff is correct -- there probably was no feff.inp in the directory you ran it from. I am still not clear on the cause though. Paul On Sep 9, 2006, at 11:37 PM, Stefano Ciurli wrote:
Hello Matt and Paul,
I verified the following:
1) here is the error message in the echo window
Preparing to run FEFF ... Performing autosave ... Saving feff.inp file Performing autosave ... done! Running feff (this could take a few minutes, please be patient) ... Uh oh! That Feff calculation did not run successfully.
2) when I run the command "feff6" from the terminal, I get the following message:
stefano% feff6 Feff 6L.02 Fatal Error: cannot open file "feff.inp" in module rdinp
I interpret this message with the conclusion that I can just type 'feff6' in the Artemis preferences, as the command is actually seen and of course it is missing the feff.inp file if I run the command from the terminal.
In the end, I have not been able to pinpoint the problem. Maybe a fault in the installer??? I am stuck.
Stefano -- ____________________________________________
Stefano Ciurli Professor of Chemistry Laboratory of Bioinorganic Chemistry Department of Agro-Environmental Science and Technology University of Bologna Viale Giuseppe Fanin, 40 I-40127 Bologna Italy Phone: +39-051-209-6204 Fax: +39-051-209-6203
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