[Ifeffit] Re: Not being able to generate FEFF paths from CIF

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:

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 ZjQcmQRYFpfptBannerStart This Message Is From an External Sender This message came from outside your organization.

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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

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*Date: *Monday, February 24, 2025 at 4:50 PM *To: *XAFS Analysis using Ifeffit *Cc: *Kelly, Shelly Diane *Subject: *[Ifeffit] Re: Not being able to generate FEFF paths from CIF

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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 *Sent:* Monday, February 24, 2025 5:21 PM *To:* ifeffit@millenia.cars.aps.anl.gov *Cc:* Robert Gordon *Subject:* [Ifeffit] Re: Not being able to generate FEFF paths from CIF

Are you able to generate Feff files from other cif files? .. or just a simple structure like bcc? What cif file are you trying? -R. On 2025-02-24 2: 00 p. m. , cameron. mollazadeh--- via Ifeffit wrote: > Hi! > > I have been trying to generate

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Are you able to generate Feff files from other cif files? ..or just a

simple structure like bcc?

What cif file are you trying?

-R.

On 2025-02-24 2:00 p.m., cameron.mollazadeh--- via Ifeffit wrote:

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Hi!

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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.

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I have tried changing the unit cell and everything, however nothing is seeming to work.

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Best,

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Cameron

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