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) <[email protected]> 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 <[email protected] > (mailto:[email protected])> 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) <[email protected] > > (mailto:[email protected])> 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 > > > > > > _______________________________________________ > > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu > > > (http://www.max-centre.eu)) > > > users mailing list [email protected] > > > (mailto:[email protected]) > > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > _______________________________________________ > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu > > (http://www.max-centre.eu)) > > users mailing list [email protected] > > (mailto:[email protected]) > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
