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

[Paolo Giannozzi]

Very strange: as far as I remember. dft-d3 does not depend upon the cutoff

Paolo

On Wed, May 15, 2019 at 2:48 AM Christoph Wolf <wolf.christoph at qns.science>
wrote:

> 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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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