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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