[QE-users] Iteration, nstep and multiple convergence

[Lorenzo Paulatto]

It is more or less explained here:
https://www.quantum-espresso.org/resources/faq/self-consistency#6.11

--
Lorenzo Paulatto - Paris
On Feb 4 2021, at 5:36 pm, Hemant Verma (M19PH015) <verma.12 at iitj.ac.in> wrote:
> 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 (mailto: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 (mailto: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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