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 <[email protected]>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 [email protected], [email protected] https://sites.google.com/site/nisidatelab/ _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
