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

[Matt Newville]

Hi Siebe,

Sorry for the trouble.   I agree with Robert's suggestion to check whether
"Wat" might be causing the problem.

The CIF Browser and Feff runner in XAS Viewer does actually support
fractional occupancies, by randomly assigning atoms to match the partial
occupancy (but of course, not with great precision -- each X, Y, Z position
has exactly one actual atom of a determinant Z).  That allows a lot CIF
files to "just work" that would otherwise need manual intervention.  At the
moment (and possibly for the foreseeable future),  the CIF Browser does not
support editing the CIF directly, but does support editing the result
Feff.inp file, but one can export a CIF, edit that elsewhere, and then
import it.

What I see trying to run a calculation from that CIF file is that there are
many oxygen atoms that are too close together.  Like Robert suggested, I
suspected these come from the "Wat", but when I removed those and the H
atoms, the prolem still happened.  As Robert listed the atomic positions
for this structure, I think it might actually be the "C", "O2", as well as
the "Wat" with the low occupancy of "0.0833" that might be the problem.

If I remove CO groups and Waters, these to generate the attached CIF (I
changed the ID number) that seems to run, though I don't know if it is then
the structure you actually are trying to model ;).

--Matt


On Thu, Mar 30, 2023 at 6:51 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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-- 
--Matt Newville <newville at cars.uchicago.edu> 630-327-7411
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