[Ifeffit] feff doesn't like cluster

[Norbert Weiher]

Juro,
this sounds like a problem with the FEFF input. You get this message if you 
specify absorbers in the POTENTIALS section but not list them in the ATOMS 
section. 
Example (for gold oxide): If you do

 POTENTIALS
 *   ipot   z [ label   l_scmt  l_fms  stoichiometry ]
       0   79    Au     -1      -1       0.01
       1    8    O      -1      -1       3
       2   79    Au     -1      -1       2
 ATOMS
   0.00000     0.00000     0.00000    0   Au1              0.00000
   0.58748    -1.39811     1.19247    1   O2               1.92920
   1.64570     1.05726     0.47284    1   O1               2.01239
  -1.56105    -1.22348    -0.48666    1   O1               2.04220
  -0.47075     1.40652    -1.44616    1   O1               2.07154

it will complain that there is no atom for unique potential 2.

If you add
   1.17495    -2.79622     0.00000    2   Au1              3.03304

it will do the job. 

If you post the atoms and feff input files I can have a closer look.

Norbert

-- 
Dr. rer. nat. Norbert Weiher (norbert.weiher at manchester.ac.uk)
School of Chemical Engineering and Analytical Science
Sackville Street, Manchester, M60 1QD - Phone: +44 161 306 4468