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... When I do this, it seems like it works fine. See: https://urldefense.us/v3/__https://millenia.cars.aps.anl.gov/larixite/cifs/G... 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 ZjQcmQRYFpfptBannerStart This Message Is From an External Sender This message came from outside your organization.
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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,
McCullough Building,
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California, USA, 94305
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