Dear Hailouf, I think it is not easy to help you with the information you provided. 1) What do you mean with "an incorrect crystal structure"? Is Quantum-ESPRESSO giving a structure you do not expect or the calculation fails for some other reason? In the case, what is the "error" provided by the code? 2) In ibrav=6 produces the "correct structure", then your structure is simple tetragonal? Or you are trying to reproduce a body-centered tetragonal structure using a simple tetragonal unit cell?
With some more detail (and/or input/output files), maybe a more helpful answer could be issued. Giovanni -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: [email protected] <[email protected]> Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: https://sites.google.com/view/giovanni-cantele/home Il giorno sab 30 dic 2023 alle ore 14:05 houssam eddine hailouf via users < [email protected]> ha scritto: > 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. > _______________________________________________ > 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
_______________________________________________ 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
