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
Hi Robert,
this issue of optimal parameters is a bit of a neverending story, we are
preparing a short thing on this. But in a nutshell - yes, the electronic
convergence should be tighter, especially for a follow-up phonon
calculation. that number actually depends on the unit cell used, but f
Dear all,
I am having a rather obscure problem with dipole correction in QE 6.4.1
(compiled with intel compilers).
I am simulating a slab with atoms between z=0 and z=0.8 (in crystal units)
and a field appliad at z=0.90 with a dipole size of 0.05 (the slab lies in
the physical region).
The estim
