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

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 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 [External email - use caution] 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 ZjQcmQRYFpfptBannerStart This Message Is From an External Sender This message came from outside your organization. ZjQcmQRYFpfptBannerEnd 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 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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