[QE-users] Assistance Requested: Generating Atomic Positions in Crystal Structures

[Kazume NISHIDATE]

Hi, Moses Ntsiful,

You should try to find a CIF file of your crystal on the net.

For example, search the keywords "CIF Al2O3" on the google to get the
CIF of Al2O3 crystal. A crystal structure visualization soft can
convert the CIF into the atomic position definition for the QE.

Here is a example videdo.
Though I'm not see it yet, just an internet search result.

https://youtu.be/tHKP1ED2DlQ?si=j2rI_xX-p75LosyQ



> 2024/04/03 13:51、MOSES NTSIFUL <moses.ntsiful001 at stu.ucc.edu.gh>のメール:
> 
> Dear All,
> I am seeking assistance regarding the generation of atomic positions in crystal structures. Specifically, I am interested in understanding the methodology and principles behind determining atomic positions in crystallography. Any insights, resources, or guidance you can provide on how atomic positions are calculated in crystal structures would be highly appreciated. Your assistance in deepening my understanding of this topic would be invaluable.
> Thank you for your help.
> 
> Best regards,Moses Ntsiful
> _________________________________


西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishidate at gmail.com, nisidate at iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/