On Thursday, October 18, 2012 03:51:04 PM Maria Zougrou wrote:
Hi, I'm trying to construct the heulandite structure running atoms and feff800 for the 3 Ca sites. Atoms gives me a feff8.inp I got the paths for Ca1 site, but it doesn't calculate the Ca2 paths. There doesn't seem to be a geometry problem, I don't get a message that some atoms are too close, what could be the problem? I'm attaching the files I'm using.
Maria, It seems pretty self-explanatory to me. The structural data in your atoms.inp file geenrates atoms that are unphysically close together. Reasonably enough. Feff complains about that. You have said nothing about the provenance of your structure data. Could there be a transcription error? I notice that the positions tagged as W11 is one of the two atoms in each case that feff complains about. Without further evidence, I don't think either Atoms or Feff are doing anything wrong. 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 Homepage: http://xafs.org/BruceRavel Software: https://github.com/bruceravel