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]> 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) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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