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

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 <eugenio_otal@shinshu-u.ac.jp>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.

(^ㅇᆽㅇ^)(=˃ᆺ˂=)(=🝦 ༝ 🝦=)

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
https://sites.google.com/view/zettsu-laboratory/news-updates

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