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

[Lorenzo Paulatto]

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
>
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Dr. Lorenzo Paulatto
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