Thank you sir. I will try that regards
Narayanan On Sat, Mar 14, 2026 at 4:43 PM Lorenzo Paulatto <[email protected]> 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. > > _______________________________________________________________________________ > 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 > [email protected]https://lists.quantum-espresso.org/mailman/listinfo/users > > -- > Dr. Lorenzo Paulatto > IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN > phone: +33 (0)1 442 79822 / telegram: lpaulatto > people.impmc.fr/lpaulatto - anharmonic.github.io > 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05 > > _______________________________________________________________________________ > 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 [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________________________________________ 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 [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
