[QE-users] Query regarding vdW-DF2 functional

[Dhvaneel Visaria]

Hello Lorenzo Paulatto,

Thank you for your prompt reply.

I am still NOT able to achieve convergence for ph.x using vdW-DF2 even
after using finer k-point grids of 16x16x1 and 32x32x1, while this
convergence issue did not arise for no vdW functional & Grimme-D2 cases
with 12x12x1 k-point grid. The output files for the above cases can be
found here
<https://drive.google.com/drive/folders/1KVlLz6SoTpTdxcviNTyEvMAKrOJb1ZyM?usp=sharing>
.

What could be the problem?

Thanks & Regards,
Dhvaneel Visaria
IIT Bombay

On Mon, 21 Sep 2020 at 15:02, Lorenzo Paulatto <paulatz at gmail.com> wrote:

> >   K_POINTS automatic
> >    12 12 1 0 0 0
> >
> k-point grid which have a dimension multiple of 3 are a frequent cause
> of troubles for graphene. Also, this is probably too coarse.
>
> hth
>
> --
> Lorenzo Paulatto - Paris
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