Thank you Chris for the suggestion. The occupancies are 1 for each given atom.
I tried to read the .cif file with ‘from pymatgen.io.cif import CifParser’ module and it works without any issues. ‘ parser = CifParser(cif_file) structure = parser.get_structures()[0] ‘ Thanks, Anis From: Christopher Patridge via Ifeffit <ifeffit@millenia.cars.aps.anl.gov> Sent: November 14, 2024 10:54 AM To: XAFS Analysis using Ifeffit <ifeffit@millenia.cars.aps.anl.gov> Cc: Christopher Patridge <patri...@buffalo.edu> Subject: [Ifeffit] Re: Generating feff.inp from .cif file issues I think full occupancies might be the problem. Chris ********************************************* Dr. Chris Patridge Associate Professor of Chemistry Faculty Senate President SASE 314 D’Youville University 320 Porter Ave Buffalo, NY 14201 716-829-8124 ZjQcmQRYFpfptBannerStart This Message Is From an External Sender This message came from outside your organization. ZjQcmQRYFpfptBannerEnd I think full occupancies might be the problem. Chris ********************************************* Dr. Chris Patridge Associate Professor of Chemistry Faculty Senate President SASE 314 D’Youville University 320 Porter Ave Buffalo, NY 14201 716-829-8124 patri...@dyc.edu<mailto:patri...@dyc.edu> On Nov 14, 2024, at 1:32 PM, Anis Attiaoui via Ifeffit <ifeffit@millenia.cars.aps.anl.gov<mailto: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. ZjQcmQRYFpfptBannerEnd 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, 476 Lomita Mall, Stanford California, USA, 94305 Office/shipping: McC-203 Tel: +1(650)485-0501 Web: https://urldefense.us/v3/__https://mcintyre.stanford.edu__;!!G_uCfscf7eWS!fssBQEMXrVam-T-lRgWs4_k7PZDHUU71T5lF8dc9bsfyzYU_H4Tu6romOs1VrQGaCsLNg9H_HbAo0eMY611_AHfVp3qZtZM$ <https://urldefense.us/v3/__https:/mcintyre.stanford.edu/__;!!G_uCfscf7eWS!akT5ik6YYfj9oygy58qsPCrYTSMH00IjzzeDh9RP31RSMRPbZRL84fXyN8fTeum1iG5J179vA4HL0n6wARUcmF9j35enztQ$> <Ge0.9Sn0.1-1728-atom-T900K-snapshot-21900.cif> ifeffit mailing list: https://urldefense.us/v3/__https://millenia.cars.aps.anl.gov/mailman3/lists/ifeffit.millenia.cars.aps.anl.gov/__;!!G_uCfscf7eWS!fssBQEMXrVam-T-lRgWs4_k7PZDHUU71T5lF8dc9bsfyzYU_H4Tu6romOs1VrQGaCsLNg9H_HbAo0eMY611_AHfVpqWpJOY$ <https://urldefense.us/v3/__https:/millenia.cars.aps.anl.gov/mailman3/lists/ifeffit.millenia.cars.aps.anl.gov/__;!!G_uCfscf7eWS!ey86aFubCKXu8AJd4QeyaHS9bMTDVDaWmwiZCwwzBShQ5j-cibucO0wTv3Bcdea4VOxcpqUyDOYzXEEkWF3JD1gYmz8nM3HzLvo$> to unsubscribe, send mail to ifeffit-le...@millenia.cars.aps.anl.gov<mailto:ifeffit-le...@millenia.cars.aps.anl.gov>
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