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FEFF 7 has been extensively tested but occasionally new bugs show up.
In an effort to maintain trouble-free codes we take all bug reports
seriously. Often we receive reports by users of older versions of FEFF of
bugs that are fixed in the latest releases. Other code failures can often be
traced to input file errors, sometimes quite subtle.
An example would be:
- Non-physical widely spaced distributions of atoms. Symptoms of this common
problem are very large muffin-tin radii (see the header of any .dat file)
and possibly a failure of the phase-shift program to converge. This gives
error message "hard test fails in fovrg".
- An error in assigning potential indices; the first atom with
a given potential index must have the geometry representative of this
potential type. This is sometimes fixed by using a somewhat larger
cluster; in fact it is usually desirable to have a larger cluster for
potential construction than that used in the XAFS calculation due to
errors in the potentials at surfaces. Unless the atom distribution is
physically possible, you can expect the code to have problems.
- Hash collision in pathfinder. This is rare, but can be
corrected simply by changing distances in the fourth decimal place.
- For the M4 and higher edges you may receive the error
message like: "Lambda array overfilled". The calculations should
be repeated with IORDER -70202 card.
If, after
you have verified that your input file is not the problem, the problem
persists, please contact us at the e-mail addresses listed in Sec. 1.
To
address your problem, we need the following information:
- Brief description of problem.
- Code, Version number, type of computer and compiler
(e.g., FEFF5 version 5.03, IBM PC, F77)
- Unedited input file causing problem
feff.inp
- Sample output (e.g.
chi.dat
) or log file illustrating problem.
- Send e-mail to one of the authors
(i.e. alex or jjr@phys.washington.edu).
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