Problems with DFT-D2
Moderators: Global Moderator, Moderator
-
siddarth1753
- Newbie
- Posts: 3
- Joined: Wed Jan 05, 2011 4:48 am
Problems with DFT-D2
I'm working with a graphene system and trying to optimize adsorbed states of thiophene on the surface. When I use DFT-D2, the vdW energy for the system with the adsorbate is lower than the vdW energy for the bare surface even though it has a lower number of atom-atom pairs. I tried increasing the cut-off radius to include more atoms, but it did not help. Can anyone let me know how to fix this?
Last edited by siddarth1753 on Tue Jun 04, 2013 6:31 am, edited 1 time in total.
-
support_vasp
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: Problems with DFT-D2
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