On Thursday 10 January 2008 15:58:57 Wayne Lukens wrote:
The problem was that for the atoms in position 6c, the sum of x and y must be exactly 1. I have attached a corrected atoms.inp file that seems to work.
Wayne, That is exactly right. I am impressed. I didn't see that at all and I had my copy of the international tables open in front of me for the last half hour. The symmetry of that space group does indeed require what you say. And it provides Andreas with a work-around. I still think that Atoms should not have failed in that situation, however. 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/