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 > >> <ifeffit@millenia.cars.aps.anl.gov> > >> *Date: *Monday, February 24, 2025 at 4:50 PM > >> *To: *XAFS Analysis using Ifeffit <ifeffit@millenia.cars.aps.anl.gov> > >> *Cc: *Kelly, Shelly Diane <ske...@anl.gov> > >> *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 <ifeffit@millenia.cars.aps.anl.gov> > >> *Sent:* Monday, February 24, 2025 5:21 PM > >> *To:* ifeffit@millenia.cars.aps.anl.gov > >> *Cc:* Robert Gordon <moyie.instit...@gmail.com> > >> *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-le...@millenia.cars.aps.anl.gov > >> > >> ifeffit mailing list:https://millenia.cars.aps.anl.gov/mailman3/lists/ > >> ifeffit.millenia.cars.aps.anl.gov/ > >> to unsubscribe, send mail toifeffit-le...@millenia.cars.aps.anl.gov > > > > > > ifeffit mailing list: > > https://millenia.cars.aps.anl.gov/mailman3/lists/ifeffit.millenia.cars.aps.anl.gov/ > > to unsubscribe, send mail to ifeffit-le...@millenia.cars.aps.anl.gov > > ifeffit mailing list: > https://millenia.cars.aps.anl.gov/mailman3/lists/ifeffit.millenia.cars.aps.anl.gov/ > to unsubscribe, send mail to ifeffit-le...@millenia.cars.aps.anl.gov
ifeffit mailing list: https://millenia.cars.aps.anl.gov/mailman3/lists/ifeffit.millenia.cars.aps.anl.gov/ to unsubscribe, send mail to ifeffit-le...@millenia.cars.aps.anl.gov
