[QE-users] Iteration, nstep and multiple convergence

Hemant Verma (M19PH015) verma.12 at iitj.ac.in
Thu Feb 4 15:19:35 CET 2021


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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