Not being able to generate FEFF paths from CIF
Hi! I have been trying to generate a FEFF path from a CIF I have however it hasn't worked. I tried pre-generating the inp file as well but it just stalls out and doesn't go anywhere. I have talked to some people In my lab who use the software as well and they also have encountered the same problems. It had worked once in the past for me but now is longer working. I have tried changing the unit cell and everything, however nothing is seeming to work. Best, Cameron
Hi,
Thank you for the quick reply! I am only able to generate FEFF files from the cif files I import from the provided crystal database. The cif file I am trying I will upload (Er-doped CeO2). Thank you for the help.
Best,
Cameron Mollazadeh
PhD Student | Toney Group | CU Boulder
From: Robert Gordon via Ifeffit
Hi!
I have been trying to generate a FEFF path from a CIF I have however it hasn't worked. I tried pre-generating the inp file as well but it just stalls out and doesn't go anywhere. I have talked to some people In my lab who use the software as well and they also have encountered the same problems. It had worked once in the past for me but now is longer working.
I have tried changing the unit cell and everything, however nothing is seeming to work.
Best,
Cameron
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Hello Cameron and Robert:
Thanks for sending the file along. I replaced the ‘?’ with ‘U’ and the cif file. The feff.inp is attached which can also be used to run feff.
Kind Regards,
Shelly
From: Robert Gordon via Ifeffit
Hi!
I have been trying to generate a FEFF path from a CIF I have however it hasn't worked. I tried pre-generating the inp file as well but it just stalls out and doesn't go anywhere. I have talked to some people In my lab who use the software as well and they also have encountered the same problems. It had worked once in the past for me but now is longer working.
I have tried changing the unit cell and everything, however nothing is seeming to work.
Best,
Cameron
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Hi Shelly,
Thank you so much for getting back to me! I also replaced the ? right now with the U, used that new cif, and the inp file and it still stalls and doesn’t generate the FEFF paths. I am not sure how to proceed with this. Maybe there is something wrong with the way it reads imported cifs and must be specific to those of the database?
Best,
Cameron Mollazadeh
PhD Student | Toney Group | CU Boulder
From: Kelly, Shelly Diane via Ifeffit
Hi!
I have been trying to generate a FEFF path from a CIF I have however it hasn't worked. I tried pre-generating the inp file as well but it just stalls out and doesn't go anywhere. I have talked to some people In my lab who use the software as well and they also have encountered the same problems. It had worked once in the past for me but now is longer working.
I have tried changing the unit cell and everything, however nothing is seeming to work.
Best,
Cameron
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I can run Shelly's feff.inp and get feff###.dat files using FEFF7 but I have concerns with the model. CeO2 parent is fcc..SP grp 225 Fm-3m (Fluorite) a = 5.41 Ang (Materials Project has it as a=5.47Ang...haven't checked why) Ce in 4a 0,0,0 O in 8c 0.25, 0.75, 0.75 You are using a=10.145A So 2x2x2 cell in P1, but lattice constant noticeably less than 2 x 5.41A You have 64 anions but only 14 cations. Shelly's feff.inp from your cif has potentially incorrect neighbours. In CeO2, Ce has 12 Ce next near neighbours at 3.83. Your model has 8 Ce at 3.83 and 4 O at 3.88A. More differences occur further out. So, what was your intention with the contracted lattice? Trying to mimic a contracted local environment around the Er? So, I suggest you redo your model. Start from CeO2 2x2x2 supercell. Don't skip atoms. A contracted local environment can be a 2nd step - maybe put in 2 Er and remove one O for charge balance. What are you using to run FEFF? -R. On 2025-02-24 4:13 p.m., Cameron Mollazadeh via Ifeffit wrote:
Cameron, Uploading your CIF to (even before Shelly's edits) to Larixite gives: https://millenia.cars.aps.anl.gov/larixite/cifs/NEW_Cerianite.cif and does generate Feff input files. When I load your file into Larix, it generates feffNNN.dat files for me. I suspect that you are using Larix that has not been updated. There was a brief period in which Feff would run but not generate feffNNN.dat files. This is fixed with 2025.1.1 (more than a month ago). You should have seen notices that updates were available. I bet if you run an update, this will get fixed. Please learn to ask questions that a) Show what you did. Like, what version of the software you used, and what CIF file you used. b) Explain what you expected to see. c) Show what you actually observed. Like, show us whatFeff.inp file was generated. and what messages running Feff gave. --Matt On Mon, Feb 24, 2025 at 6:13 PM Cameron Mollazadeh via Ifeffit < ifeffit@millenia.cars.aps.anl.gov> wrote:
-- --Matt Newville <newville at cars.uchicago.edu> 630-327-7411
participants (7)
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Cameron Mollazadeh -
cameron.mollazadeh＠colorado.edu
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Kelly, Shelly Diane -
Matt Newville -
matthew marcus -
Robert Gordon -
Shelly Kelly