Hi Eric, your structure is quite complex so the less than perfect agreement can have several causes.
first I would check if the calculation is converged with respect to cutoff and k-points. In particular forces require higher cutoffs than energy convergence (~20%) in my experience. Are your pseudos ultrasoft/PAW? Otherwise ecutrho=4*ecutwfc should be sufficient. Grimme-D3 is now available in QE as well. Generally the agreement is not too bad; it depends what you are attempting to calculate next! Best, Chris -- Postdoctoral Researcher Center for Quantum Nanoscience, Institute for Basic Science Ewha Womans University, Seoul, South Korea
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