[QE-users] What is the optimum conv_thr for MAE calculation

[Christoph Wolf]

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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