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

[Giovanni Cantele]

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: giovanni.cantele at spin.cnr.it <giovanni.cantele at spin.cnr.it>
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 <
users at lists.quantum-espresso.org> 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.
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