Bruce Ravel bravel at bnl.gov
Thu Sep 18 09:13:27 CDT 2008

On Thursday 18 September 2008 09:59:43 Cammelli Sebastiano wrote:
> FEFF8.4 works perfectly when <1000 atoms are involved (and CFAVERAGE is
> NOT used). But how could I simulate larger clusters (with more then
> 1000atoms)?


I just looked at the feff8 source code, which is written in Fortran
and so uses static memory allocation.  Out of the box, the maximum
number of atoms in the pathfinder is 1000.  The pathfinder limit sets
the limit of the number of atoms that you consider for an exafs
simulation.  This value is set in the file src/HEADERS/dim.h as the
'natx' parameter.

Have you tried setting 'natx' to 1200, recompiling feff8, and trying


 Bruce Ravel  ------------------------------------ bravel at bnl.gov

 National Institute of Standards and Technology
 Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2
 Building 535A
 Upton NY, 11973

 My homepage:    http://xafs.org/BruceRavel
 EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/

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