[QE-users] Iteration, nstep and multiple convergence

[Hemant Verma (M19PH015)]

Dear Dr. Paulatto,

Thank you for your prompt response. Can you suggest any reference material
to read in detail regarding this?

Regards
Hemant

On Thu, Feb 4, 2021 at 8:31 PM Lorenzo Paulatto <paulatz at gmail.com> wrote:

> 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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