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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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:

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. ZjQcmQRYFpfptBannerEnd

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 ifeffit mailing list: https://millenia.cars.aps.anl.gov/mailman3/lists/ifeffit.millenia.cars.aps.a... to unsubscribe, send mail to ifeffit-leave@millenia.cars.aps.anl.gov

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Hello Cameron, Can you use the feff.inp file? Kind regards Shelly On Mon, Feb 24, 2025, 6:44 PM matthew marcus via Ifeffit < ifeffit@millenia.cars.aps.anl.gov> wrote:

The Materials Project gives you DFT-calculated crystal structures, so no surprise that the lattice parameter is a little different from that of actual cerianite (CeO2). Mincryst has a0=5. 411A. mam On 2/24/2025 4: 40 PM, Robert Gordon via Ifeffit ZjQcmQRYFpfptBannerStart This Message Is From an External Sender This message came from outside your organization.

ZjQcmQRYFpfptBannerEnd

The Materials Project gives you DFT-calculated crystal structures, so no surprise that the lattice parameter is a little different from that of actual cerianite (CeO2). Mincryst has a0=5.411A. mam

On 2/24/2025 4:40 PM, Robert Gordon via Ifeffit wrote:

...

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

...

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. ZjQcmQRYFpfptBannerEnd

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 ifeffit mailing list: https://millenia.cars.aps.anl.gov/mailman3/lists/ ifeffit.millenia.cars.aps.anl.gov/ to unsubscribe, send mail to ifeffit-leave@millenia.cars.aps.anl.gov

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