Dear colleague, unfortunately your email attachment was barely readable, not sure what happened.
1) you have to converge your calculations wrt. cutoff and ecutrho, k-point sampling, smearing (!), and also the convergence threshold as the MAE might be tiny 2) you have another option called "force theorem" (lforcet true) which might be a more economic approach if you are working on a periodic metallic system (this does not really work for isolated magnetic molecules for example) a nice recent article discussing this is https://iopscience.iop.org/article/10.1088/1367-2630/ab3060 HTH Chris -- Postdoctoral Researcher Center for Quantum Nanoscience, Institute for Basic Science Ewha Womans University, Seoul, South Korea
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