[Ifeffit] Something has gone wrong (was: Running Feff -- In Artemis)

[Matt Newville]

Hi Dan,

> I'm sure you've answered this question before, but I was
> wondering about the error message "There are no FeffNNNN.dat
> files!  Something has gone wrong with your feff calculation."  
> I entered all the information into Atoms correctly and Atoms ran
> fine, but when I run Feff I get this message.  Is there a
> directory that I have to place my Feff.INP file in to make this
> work?  I can't figure it out.

I don't read this as a bug report, or see why this question
deserves a response about how to submit a bug report.  The way I
read this, you aren't claiming that "it doesn't work"  but are
asking for help figuring out what is supposed to happen. I also
believe the question you're asking is actually not answered in the
Artemis docs, but I could be wrong.

Anyway, there is a directory where Artemis puts feff.inp and then
tries to run it from, but you do _not_ have to put it there
yourself.  Artemis should put feff.inp in Artemis's "stash", the
exact location depends on what computer system you're using.  On
windows, look in C:\Program Files\Ifeffit\horae\stash.  On Unix,
look in ~/.horae/stash.  From there, look under
'artemis.project.N' (N=0,1,2, ...), and then in the folder
'dataJ.feffL' (J,L=0,1,2, ...).  If you clear out old projects it
might be easier to find, but sort-by-date will help too.

As for why you're getting these messages: Artemis tries to run
feff, then looks for feffNNNN.dat files in that folder.  If it
can't find any feffNNNN.dat files, it gives your "Something has
gone wrong" message.  Likely scenarios are:
  a) feff didn't run.  There should have been progress 
     messages from Feff written to an output screen.  Did this 
     happen?  If so, what do the messages say?
  b) you don't have permissions to run feff, or to write in the 
     directory.  Does the stash directory get created, and is 
     there a feff.inp file there?   If so, you could try running
     feff6l on this file -- that could answer a lot of questions.
  c) feff ran and either died somewhere in the middle or never
     wrote any feffNNNN.dat files.   That might have to do with
     strange input in feff.inp.

Hope that's a start. Please let us know when you figure it out...

--Matt