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
patridgc@dyc.edu
On Nov 14, 2024, at 1:32 PM, Anis Attiaoui via Ifeffit 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,
McCullough Building,
476 Lomita Mall, Stanford
California, USA, 94305
Office/shipping: McC-203
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