[Ifeffit] Problem with cif files using Larch

[Otal Eugenio]

Hi,

Thank you for your answer.

I deleted Ni and Mn alternately, but it didn't work. I obtained a new one
from ICSD, and it is working fine. I have attached it.

Having atoms in the same position was not a problem with other CIF files,
like the FMN attached one. I am fitting now, but I was concerned about it.

Thank you again for your help.

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

¯\_(ツ)_/¯¯\_(ツ)_/¯

Who is John Galt?

¯\_(ツ)_/¯¯\_(ツ)_/¯



On Thu, Feb 15, 2024 at 4:03 PM 정은석 <eunsuk1986 at jbnu.ac.kr> 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:0.980Traceback (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
>> https://sites.google.com/view/zettsu-laboratory/news-updates
>>
>> ¯\_(ツ)_/¯¯\_(ツ)_/¯
>>
>> Who is John Galt?
>>
>> ¯\_(ツ)_/¯¯\_(ツ)_/¯
>>
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