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.v...@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.v...@rug.nl | > _______________________________________________ > Ifeffit mailing list > Ifeffit@millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit >
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