[QE-users] Issue for convergence in ibrav = 6

[Giovanni Cantele]

Hi,
It is difficult to understand the problem without seeing the relevant input
and output files, or at least knowing what works and what does not.
One possible issue could be an incorrect specification of the atomic
coordinates, for example due to a mismatch in the units used.
If possible, please share the input file and the relevant output/error
messages so that the problem can be identified more easily.
Best regards.

Giovanni
-- 

Prof. Giovanni Cantele
Dipartimento di Fisica "Ettore Pancini"
Universita' degli Studi di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at unina.it
Phone: +39 081 676910

Web page: https://sites.google.com/view/giovanni-cantele/home


Il giorno sab 14 mar 2026 alle ore 09:38 Narayanan Namboodiri P via users <
users at lists.quantum-espresso.org> ha scritto:

> Dear users,
>
>
>              I am using QE to run my calculation. I ran the calculation
> initially with ibrav = 0 and system converged properly. But for the same
> value, if I used ibrav = 6, as my system is tetragonal the calculation is
> not converging. Can any body suggets what may be the reason for this.
>
> /
> &SYSTEM
>     ibrav=  6,
>     celldm(1) = 7.3510633312,
>     celldm(3) = 2.4481070291,
> Thanking you in advance
>
> with regards
>
> Narayanan.
>
> _______________________________________________________________________________
> The Quantum ESPRESSO Foundation stands in solidarity with all civilians
> worldwide who are victims of terrorism, military aggression, and
> indiscriminate warfare.
>
> --------------------------------------------------------------------------------
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20260314/1ca05b06/attachment.html>