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)?
Sebastiano, 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 again? B -- Bruce Ravel ------------------------------------ bravel@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/