Dear SIESTers,
I would like to invite you to visit the Materials Modeling Stack Exchange
forum (in public beta).
The site is dedicated for those interested in building a community
dedicated to answering research level questions about molecular and
materials modeling.
But also take into account Nick’s comment on contour and used atoms.
Also you might be careful on the cutoff energy maybe for your system 150 Ry
could be enough.
But a convergence test would be more suitable first.
Good luck!
El-abed Haidar | Doctor of Philosophy (Science)
Condensed Matter
Hi,
Den tir. 16. jun. 2020 kl. 22.00 skrev Seyed Mohammad Tabatabaei <
smt...@gmail.com>:
> Thank you so much for your answer.
>
> Do I need to use more buffer layers?
>
Maybe, first change to metallic MoS2, then see.
>
> I am currently using semiconducting MoS2 nanoribbons (1D system) with a
>
