[QE-users] Doubt in performing vc relax and relax - Reg

[singaravelan T R]

Dear all,
I think vc - relax and relax are nearly the same things by following
arguments. If wrong please correct me.

In case of relax calculation, we check for atomic position optimization,
and then separately do the lattice parameter vs total energy by running
scf, Optimization.

But in case of vc - relax we do both (lattice parameter and atomic position
optimization) in a single go. I think that vc- relax is more suitable if we
need to optimise a, c and also atomic position by running scf.

And relax is suitable if we need to optimize  a and atomic position alone.
All these things are in context of bulk systems like silicon.
with thanks,
Singaravelan T R
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