Dear all, I noticed something interesting: when testing the convergence of total energy wrt. ecutwfc (keeping ecutrho at 4*ecutwfc and using NC PPs) the convergence without vdW is fairly straightforward and monotonous, however with grimme-d3 VdW correction applied the behavior of total energy becomes very "jumpy", it has plateaus between certain values of the ecutwfc but then jumps and is generally very hard to converge - any hints on how to improve that for calculations of "molecules in a box"?
Thanks in advance for your help! Best, Chris -- Postdoctoral Researcher Center for Quantum Nanoscience, Institute for Basic Science Ewha Womans University, Seoul, South Korea
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