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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warfare.
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