[Ifeffit] feff doesn't like cluster
Matt Newville
newville at cars.uchicago.edu
Thu Jul 21 08:53:27 CDT 2005
Juraj,
Please post the feff.inp file. You might also
send the atoms.inp file.
-Matt
On Thu, 21 Jul 2005, Juraj Majzlan wrote:
> Hello,
>
> 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
> work?
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