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, <[email protected]> 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 > [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 > 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 [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
