Just reduce the amount of vacuum: if you have too much of it, one
electron may decide to wandr of and cause all sort of troubles. Between
6 and 8 Å should be enough. Also, as Paola said, grimme-d2 cannot be the
cause as it is a purely ion-ion term.
On 9/21/20 1:12 PM, Dhvaneel Visaria wrote:
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 <paul...@gmail.com
<mailto:paul...@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
_______________________________________________
Quantum ESPRESSO is supported by MaX
(www.max-centre.eu/quantum-espresso
<http://www.max-centre.eu/quantum-espresso>)
users mailing list users@lists.quantum-espresso.org
<mailto:users@lists.quantum-espresso.org>
https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
--
Lorenzo Paulatto - Paris
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
