Dear colleagues,
I would like to simulate hydrogen adsorption at the surfaces including oxygen vacancies.
1-Should it be considered two symmetric defects at the both sides of slab to prevent the dipole effect or using dipole tags in the INCAR file do the same.
2- In the case of charged defect at the surface; it is clearly mentioned in the vasp manual that "Total energies from charged slab calculations are hence useless, and can not be used to determine relative energies". So it means that in this case there is no way to calculate surface defects?
Please guide me if every one has a experience in that.
surface defects
Moderators: Global Moderator, Moderator
-
kiahadidi
surface defects
Last edited by kiahadidi on Tue Apr 12, 2011 3:29 pm, edited 1 time in total.
-
support_vasp
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: surface defects
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
Best wishes,
VASP