Dear Chris and Paolo,
I experienced slightly different behaviour between the inclusion or not of
vdw-d. I'm using QE 6.3, on a layered material with vdW bondings between
layers. I would think such behaviour is normal, as vdW corrections modify
the distance between layers, hence the expansion of
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
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)
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
