Re: [Ifeffit] [EXTERN] Re: Problem with cif files using Larch

Dear 정은석, Thank you for initiating a discussion on this topic and sharing your approach for addressing partial occupancy in FEFF method. When I was a student, I used exactly the method you described to fit the NMC111 EXAFS data across Ni, Co, and Mn K-edges. At the time, I faced significant skepticism from a colleague that was working with RMC method! It is reassuring to see that this approach is indeed correct for handling partial occupancy. Thanks, Esmael On 2/15/2024 8:01 AM, 정은석 wrote:

The site in Mn and Ni in cif is same. It makes your problem.  Make only Mn in cif. I mean that Mn instead of Ni is located.  And run feff.  You can get the path related with Mn. After that,  Make another structure in same cif, Ni instead of Mn. You can get the path of Ni. Then, use them

2024년 2월 15일 (목) 오후 3:36, Otal Eugenio 님이 작성:

Dear all. I am trying to generate the path for fitting Mn and Ni K edge at LiMn1.5Ni0.5O2 using cif files from ICSD. I receive this error:

/Elements: ['Li', 'Mn', 'Ni', 'O'] Sites: [2.08337619 6.16682619 6.08352381] Li:0.980 Traceback (most recent calls last):   File "C:\Users\Me\xraylarch_2023_10\Lib\site-packages\larch\wxlib\cif_browser.py", line 447, in onShowCIF     sites = ['%d' % (i+1) for i in range(len(sites))]                                          ^^^^^^^^^^ TypeError: object of type 'PeriodicSite' has no len()/ I also attached the cif.

Any hint to go forward?

Best regards.

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Eugenio H. OTAL Assistant Professor Dept. of Materials Chemistry Shinshu University 4-17-1 Wakasato, Nagano 380-8553, JAPAN eugenio_otal@shinshu-u.ac.jp mailto:eugenio_otal@shinshu-u.ac.jp https://sites.google.com/view/zettsu-laboratory/news-updates https://sites.google.com/view/zettsu-laboratory/news-updates

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