adsorption energy is too high when using optb88 correction
Moderators: Global Moderator, Moderator
-
- Newbie
- Posts: 3
- Joined: Sat Feb 01, 2020 9:15 am
adsorption energy is too high when using optb88 correction
Hello all,
when I use opt88 vdwcorrection to calculate 3 layers 12*12 Ag(111) slab with a 18 A vacuum layer , the total energy is positive
and this lead to a large adsorption energy.
however when I use PBE without any correction, the adsorpiton energy is small and resonable.
could anyone tell me why?
Thanks a lot
when I use opt88 vdwcorrection to calculate 3 layers 12*12 Ag(111) slab with a 18 A vacuum layer , the total energy is positive
and this lead to a large adsorption energy.
however when I use PBE without any correction, the adsorpiton energy is small and resonable.
could anyone tell me why?
Thanks a lot
-
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: adsorption energy is too high when using optb88 correction
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