[Ifeffit] Atoms & Feff for Ferrihydrite Structure

Bruce Ravel bravel at bnl.gov
Thu Jan 10 16:53:00 CST 2008

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.


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,


 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

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