[Ifeffit] Re: Running Feff -- In Artemis

[Bruce Ravel]

On Monday 09 August 2004 03:31 pm, dmc at pdx.edu wrote:
> Hi Feff guys,
>
>        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.


I often start a response to a posting like this by referring everyone
to my bug report page.  This time I will try another approach.

Here is a link to a wonderful article entitled "How to Report Bugs
Effectively" 
   http://www.chiark.greenend.org.uk/~sgtatham/bugs.html

In particular, note the first paragraph after the header "It doesn't
work", the entire section under the heading "Show me how to show
myself", and the list right before the summary.



The whole point of having Atoms built into Artemis is so that you do
not need to worry about the feff.inp file or, indeed, any of the other
files from Feff.  Artemis manages those files for you in a (hopefully)
transparent manner.  I would not have released artemis if I did not
believe it would behave as I describe.

There are many reasons why the problem you report may have happened.
Sadly, I don't know which one it is since you have not yet been
forthcoming with the information.

1.  What version of Artemis are you using?  Did you update to the new
    release when it was announced two weeks ago?
2.  The run time messages from Feff are written in a window that is
    displayed during while feff is running.  Is anything written in
    there that might indicate a problem?
3.  Does this happen every time you try?  If you try importing, say,
    the atoms.inp file for copper metal, does the same thing happen?
    If not, then perhaps there is some problem with the atoms
    information you entered.
4.  Are you trying to use some version of feff other than the one that
    comes with Ifeffit?  If so, does feff *ever* run correctly on your
    computer (either within artemis or outside)?


> Is there a directory that I have to place my Feff.INP file in to
> make this work?  I can't figure it out.

A statement like this would actually be useful to me if you referred to
the passage in the artemis document
(http://leonardo.phys.washington.edu/~ravel/software/exafs/doc/artemis.pdf)
that is confusing to you and explained why that passage mislead you.

B


-- 
 Bruce Ravel  ----------------------------------- ravel at phys.washington.edu
 Code 6134, Building 3, Room 405
 Naval Research Laboratory                          phone: (1) 202 767 2268
 Washington DC 20375, USA                             fax: (1) 202 767 4642

 NRL Synchrotron Radiation Consortium (NRL-SRC)
 Beamlines X11a, X11b, X23b
 National Synchrotron Light Source
 Brookhaven National Laboratory, Upton, NY 11973

 My homepage:    http://feff.phys.washington.edu/~ravel 
 EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/