Mauro, That might have to do with N atom at 1.05 A. What happens if you simply remove that atom from the feff.inp file? B On Friday 19 September 2008 11:26:57 Mauro Rovezzi wrote:
Bruce Ravel wrote:
On Friday 19 September 2008 11:07:22 Kelly, Shelly wrote:
You can also cheat by adding an Fe neighbor to the end that is not used and not close to any of the paths that you do use.
That may be easier than my work-around. Good one!
Yes,
$ atoms -8 -r 10.5 test-atoms.inp
but I get this FEFF error:
Feff 8.40 XANES: name: Fe in GaN TI notes1: 3x3x2 GaN supercell Calculating potentials ... free atom potential and density for atom type 0 free atom potential and density for atom type 1 free atom potential and density for atom type 2 free atom potential and density for atom type 3 initial state energy overlapped potential and density for unique potential 0 overlapped potential and density for unique potential 1 overlapped potential and density for unique potential 2 overlapped potential and density for unique potential 3 muffin tin radii and interstitial parameters FOLP for POTENTIAL type 0 is too big. Reduce overlap using FOLP and rerun MOVRLP-1
It seems a FEFF story... I need to give a look at the CARDS... ;)
Anyway, thanks for your previous answers!
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-- 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/