[Ifeffit] Artemis warning after FEFF calculation---can't close GLOB filehandle

[dcnguyen]

Dear Luo,

A quick look at your attached figures tells me that you have several pairs of atom that are too close to each other.
For example, pair #1: atom #144 and atom #160, and pair #2: atom #145 and atom #161, as in the output console.
This trouble usually happens when one uses a CIF file which is an output from a Rietveld refinement software like Fullprof.
I now present here one way to solve this issue.
1. Attached, please find the CIF file that I have simplified for you. 
2. Please open it with Demeter.
3. Now at the Shift vector, please input 1/4 0 0.
4. "Run Atoms".
5. "Run feff" and wait for some seconds.
Attached, please also see two other figure files for your reference.
I wish you luck.

Sincerely yours,
Duc-Chau Nguyen, PhD.
A postdoc at IoP-AS, Taiwan.



-----Original message-----
From:Xinyu Luo<xinyuluo at zju.edu.cn>
To:ifeffit<ifeffit at millenia.cars.aps.anl.gov>
Date: Wed, 09 Feb 2022 20:38:09
Subject: [Ifeffit] Artemis warning after FEFF calculation---can't close GLOB filehandle
 Dear ifeffit memebers, 
   
 I received an Artemis warning after importing a CIF file into FEFF calculation as usual, which said, “Can’t close GLOB(…) filehandle at …” I first assumed it might be caused by some system errors. So I tried this CIF file on another PC and received a similar warning---can’t close a GLOB() filehandle. Also, I tried FEFF8 using Webatoms, but this still didn't work... Is that due to the CIF file itself or the software bug on my PC? I never met this situation before because it's always been very smooth to import a CIF file and generate atomic coordinates and paths before fitting... I don’t know how to handle this.  
 The CIF file is attached. I appreciate any suggestions that might be helpful. Thank you for your time! 
 Xinyu Luo

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