[Ifeffit] atoms location in feff.inp

[Bruce Ravel]

On Friday 17 July 2009 08:23:16 am Eugenio Otal wrote:
> I am performing some XANES simulations of site distortion in ZnO, and found
> some problems to change atoms position and run atoms. I want to know if is
> the same to change the atoms position of the ipot0 in the feff.inp file.

I am not sure I quite understand the question, but ...

The central atom does not need to be at (0,0,0) in the feff.inp file.
Atoms puts it there for the convenience of the human reading the
feff.inp file, but that is not a requirement.  It also does not need
to be the first item in the atoms list.

HTH,
B




-- 

 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

 My homepage:    http://xafs.org/BruceRavel
 EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/