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

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 Date: Monday, February 24, 2025 at 4:21 PM To: ifeffit@millenia.cars.aps.anl.gov Cc: Robert Gordon Subject: [Ifeffit] Re: Not being able to generate FEFF paths from CIF [External email - use caution] 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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