[QE-users] Convergence wrt. to cutoff: VdW vs. no VdW correction

[Christoph Wolf]

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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