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

[Narayanan Namboodiri P]

Thank you sir. I will try that

regards

Narayanan


On Sat, Mar 14, 2026 at 4:43 PM Lorenzo Paulatto <lorenzo.paulatto at cnrs.fr>
wrote:

> Hello,
>
> there is a little program called "scan_ibrav.x" in the QE distribution.
> Run it interactiveluy and give it your ibrav=0 structure and it'll find oit
> the correct valeus for ibrav=6 (if it is possible). It will also warn you
> if there is a rotation or a change of axis order involved, which you may
> have to fix by hand.
>
> hth
> On 14/03/2026 09:38, Narayanan Namboodiri P via users wrote:
>
> 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.
>
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> --
> Dr. Lorenzo Paulatto
> IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN
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> _______________________________________________________________________________
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> worldwide who are victims of terrorism, military aggression, and
> indiscriminate warfare.
>
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