[QE-users] scf and nscf inputs after vc-relax

[Ebiyibo Collins Ouserigha]

Dear Lorenzo,

Thank you for your swift response and clarification on this.

Regards,

Collins E Ouserigha
Niger Delta University
Nigeria.

On Sun, 28 Dec 2025, 15:24 Lorenzo Paulatto, <lorenzo.paulatto at cnrs.fr>
wrote:

> Hello,
>
> you do not need to, as long as you stick with calculation that effectively
> do a restart (nscf, bands). However, it could be a good idea to do it
> anyway in case you do an scf calculation.
>
> hth
> On 28/12/2025 15:43, Ebiyibo Collins Ouserigha wrote:
>
> Dear Users,
>
> I am running a vc-relax calculation for some Halide Perovskite materials.
> Do I have to manually update my scf/nscf inputs file with the new
> CELL_PARAMETERS and ATOMIC_POSITIONS after a vc-relax calculation? Or this
> data will be automatically read from the OUT folder during the scf/nscf
> run?
>
> Thank you for making out time to clarify my doubts.
>
> Collins E. Ouserigha
> Niger Delta University
> Nigeria
>
> _______________________________________________________________________________
> 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.orghttps://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
> http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
> 23-24/423 B115, 4 place Jussieu
> <https://www.google.com/maps/search/4+place+Jussieu?entry=gmail&source=g>
> 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 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/20251228/db5fd7f1/attachment.html>