[Ifeffit] odd feff6 behavior
Anatoly Frenkel
frenkel at bnl.gov
Fri Jun 10 16:05:50 CDT 2005
[Ifeffit] odd feff6 behaviorBruce,
I checked that the same problem existed for the original FEFF601.f fortran
file in UNIX. I looked for the string "np > np1x" and found that the code
stops when this condition is true. np1x is a fixed parameter defined in the
code as parameter (np1x = 12000). When np (the paths counter) becomes 12001
(it is incremented in the code as the paths are counted), the code stops.
Apparently, for this structure it happens for rmax exceeds 6.6 . When rmax =
6.6, the number of paths is less than 12000, and the code does not stop. I
do not know why 12000 was chosen as a threshold... we can ask
Alex.Therefore, if you have access to the feff6 source that is used in
IFEFFIT (I assume you do), you can increase the np1x and recompile.
Regards,
Anatoly
******************
Anatoly Frenkel, Ph.D.
Associate Professor
Physics Department
Yeshiva University
245 Lexington Avenue
New York, NY 10016
(YU) 212-340-7827
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(Fax) 212-340-7788
anatoly.frenkel at yu.edu
http://www.yu.edu/faculty/afrenkel
-----Original Message-----
From: ifeffit-bounces at millenia.cars.aps.anl.gov
[mailto:ifeffit-bounces at millenia.cars.aps.anl.gov]On Behalf Of Bruce Ravel
Sent: Friday, June 10, 2005 3:43 PM
To: XAFS Analysis using Ifeffit
Subject: [Ifeffit] odd feff6 behavior
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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