[Ifeffit] Fortran runtime error when running feff on Hydrotalcite cif

[Robert Gordon]

At a guess, I would say the atom list in the cif file is not suitable:

Mg   0.00000   0.00000   0.00000   0.66667
Al   0.00000   0.00000   0.00000   0.33333
O1   0.00000   0.00000   0.37710   1.00000
H1   0.00000   0.00000   0.41440   1.00000
C   0.00000   0.00000   0.16700   0.08333
O2   0.09200  -0.09200   0.50000   0.08333
Wat   0.09200  -0.09200   0.50000   0.08333

Wat is not a recognized element and occupies the same position as O2.
Partial occupancies are also not supported in atoms.

If I change occupancies to 1.00000, and delete the Mg and Wat lines, the
file reads in to
and runs in atoms without issue. One would then have to manually modify the
feff input to
have the partial occupancies.

-R.


On Thu, Mar 30, 2023 at 4:51 AM van der Veer, Siebe <s.van.der.veer at rug.nl>
wrote:

> Dear all,
>
> I'm trying to run feff on the Hydrotalcite cif file as can be found in the
> Larch Am Min CIF browser and I get the following error:
>
>
> *At line 125 of file ff2chi.f (unit = 1, file = 'list.dat')Fortran runtime
> error: Bad real number in item 2 of list input*
>
> I've been able to gather that this means there is some unreadable input in
> the file that is been used, but I don't know what file this is so I don't
> know what the actual bad input is and what has caused it.
>
> Any help is greatly appreciated!
>
> Kind regards,
>
>
> --
> *Siebe van der Veer* | *PhD student*
> Nanostructures of Functional Oxides | Zernike Institute for Advanced
> Materials
> University of Groningen | Nijenborgh 4, 9747 AG Groningen | The Netherlands
> Email: s.van.der.veer at rug.nl |
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