[Ifeffit] feff doesn't like cluster

Juraj Majzlan juraj.majzlan at minpet.uni-freiburg.de
Thu Jul 21 05:29:13 CDT 2005


I collected As K EXAFS data and created a cluster which
could represent the "probable geometry". I have an ATOMS
file with coordinates of the atoms in a triclinic unit
cell. ATOMS did its thing but FEFF refused to process the
data and generated an error:
 Feff 6L.02
   No atoms or overlap cards for unique pot     1
  Cannot calculate potentials, etc.
 Fatal Error: at RDINP

Then I filled the empty space around the cluster with
hydrogen atoms on a grid, hoping that FEFF would like it
more, but the same error came.

Short of creating a complete structure (of some sort) with
the cluster embedded in it, what can I do to make this

Thank you,

Juro Majzlan

Juraj Majzlan
Institute of Mineralogy and Petrology
Albert-Ludwig-University of Freiburg
Albertstrasse 23b
Freiburg, D-79104, Germany
telephone +49-761-203-6416
fax +49-761-203-6407

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