[Ifeffit] odd feff6 behavior
Bruce Ravel
bravel at anl.gov
Fri Jun 10 14:43:03 CDT 2005
Hi,
Here's a feff6 curiosity. Take this atoms.inp file:
title = TiN
space = 225
a = 4.24173 b = 4.24173 c = 4.24173
core = Ti edge = K rmax = 7.0
atoms
! elem x y z
Ti 0.00000 0.00000 0.00000
N 0.50000 0.50000 0.50000
Run atoms, then run feff6l (the one that comes with Ifeffit, it's the only
version I've tried this with). Feff ends with this error message:
Eliminating path degeneracies...
Plane wave chi amplitude filter 2.50%
np, np1x= 12001 12000
Fatal Error: at PATHSD: np > np1x
This message comes from pathsd.f, but I don't understand either the message or
the part of the code it comes from. Does anyone else have a hint as to the
problem?
One more datum. If you reduce rmax to 6.7 in the atoms.inp file, the problme
persists. If you make rmax 6.6, feff6l is happy.
Thanks,
B
--
Bruce Ravel ----------------------------------- bravel at anl.gov -or-
ravel at phys.washington.edu
Environmental Research Division, Building 203, Room E-165
Argonne National Laboratory phone: (1) 630 252 5033
Argonne IL 60439, USA fax: (1) 630 252 9793
My homepage: http://feff.phys.washington.edu/~ravel
EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/
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