[QE-users] Inquiry Regarding Crystal Structure Discrepancy in Quantum Espresso

houssam eddine hailouf h.hailouf at yahoo.com
Sat Dec 30 14:05:39 CET 2023


Dear Quantum Espresso Group,
I am currently studying systems within the body-centered tetragonal structure. I've encountered an issue where setting ibrav = 7 yields an incorrect crystal structure, while using ibrav = 6 produces the correct structure, and calculations proceed smoothly. Could you provide any insights or explanations regarding this situation?
Thank you,Hailouf houssam Materials Science and Informatics Laboratory, Djelfa algerie.
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