[Ifeffit] feff doesn't like cluster

Matt Newville newville at cars.uchicago.edu
Thu Jul 21 08:53:27 CDT 2005


Please post the feff.inp file.  You might also 
send the atoms.inp file.


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?

More information about the Ifeffit mailing list