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

[Esmael Balaghi]

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 
> <eugenio_otal at 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 at shinshu-u.ac.jp <mailto:eugenio_otal at shinshu-u.ac.jp>
>     https://sites.google.com/view/zettsu-laboratory/news-updates
>     <https://sites.google.com/view/zettsu-laboratory/news-updates>
>
>     ¯\_(ツ)_/¯¯\_(ツ)_/¯
>
>     Who is John Galt?
>
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>
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