[QE-users] Iteration, nstep and multiple convergence

[Lorenzo Paulatto]

Are you asking , why, after printing
A final scf calculation at the relaxed structure.
The G-vectors are recalculated for the final unit cell
Results may differ from those at the preceding step.
the code proceeds to do a final scf of the relaxed structure, recalculating the G-vectors for the final unit cell? It is because the results may differ from those at the preceding step.

regards
--
Lorenzo Paulatto - Paris
On Feb 4 2021, at 3:19 pm, Hemant Verma (M19PH015) <verma.12 at iitj.ac.in> wrote:
> Dear Developers and users
>
> I have a query regarding the iteration to achieve convergence and the option "nstep" in any calculation using QE. Are they same or different in their role?
> If they are different, please elaborate.
> In 'vc-relax' calculation we observe, from the output file, that the code runs several iterations and achieves convergence. However, it again starts iterations and achieves the convergence again. I am unable to understand why it keeps on achieving the convergence multiple times.
> Thank you in advance.
>
> Regards
> Hemant Verma
> IIT Jodhpur
>
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