Hi Anis,
I think we fixed a few problems that might apply here for larixite. This
CIF file should work if you upload it to
https://urldefense.us/v3/__https://millenia.cars.aps.anl.gov/larixite/__;!!G_uCfscf7eWS!c3SIbSOTlF5m7G-loa-lPXoE02jj_Ys2cfZZpNc7crAyIVA0qp2eMRTKCEpY8xDrsD1ob9XkPn8eA-CRYInPby6R3DCKoSuoNqPSvGI$
When I do this, it seems like it works fine. See:
https://urldefense.us/v3/__https://millenia.cars.aps.anl.gov/larixite/cifs/Ge0.9Sn0.1-1728-atom-T900K-snapshot-21900.cif__;!!G_uCfscf7eWS!c3SIbSOTlF5m7G-loa-lPXoE02jj_Ys2cfZZpNc7crAyIVA0qp2eMRTKCEpY8xDrsD1ob9XkPn8eA-CRYInPby6R3DCKoSuom_cEkv4$
We intend that xraylarch will use this newer code soon.
On Thu, Nov 14, 2024 at 12:32 PM Anis Attiaoui via Ifeffit <
ifeffit@millenia.cars.aps.anl.gov> wrote:
> Dear Ifeffit Community, I am struggling to generate the feff. inp file
> using the following .cif file (attached). I am using py-Larch for this
> project. I tried using these 2 functions: from larch. xrd. cif2feff import
> cif2feffinp and from larch. xrd. structure2feff
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> Dear Ifeffit Community,
>
>
>
> I am struggling to generate the feff.inp file using the following .cif
> file (attached).
>
> I am using py-Larch for this project.
>
>
>
> I tried using these 2 functions: from larch.xrd.cif2feff import
> *cif2feffinp* and from larch.xrd.structure2feff import
> *structure2feffinp.*
>
> For some reason both of them, they cannot seem to read the cif cluster
> file (attached).
>
>
>
> The snippet of the code I am using is :
> inp_file = cif2feffinp(cif_file, 'Sn', edge='K', absorber_site=1,
> version8=False)
>
> I am trying to generating inp_file using feff6.
>
>
>
> I keep getting the error output of inp_file: “# could not read CIF file”.
>
> I am wondering if this is because the .cif file is bad or there is sthg
> else going on.
>
>
>
> Any suggestions will be tremendously helpful.
>
> Best regards,
>
> Dr. Anis Attiaoui,
>
>
>
> *Stanford University, GLAM*
>
> Dept. Material Science and Engineering,
>
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>
> <https://urldefense.us/v3/__https://mcintyre.stanford.edu/__;!!G_uCfscf7eWS!akT5ik6YYfj9oygy58qsPCrYTSMH00IjzzeDh9RP31RSMRPbZRL84fXyN8fTeum1iG5J179vA4HL0n6wARUcmF9j35enztQ$>
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--
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