I use VASP.5.2.11 which supports van der Waals interaction calculation. When doing bulk graphite relaxing, I set the related parameters as follows:
LVDW=.TRUE.
VDW_RADIUS=30
VDW_SCALING=0.75
VDW_D=20.0
VDW_C6=1.75
VDW_R0=1.452
The inter-layer separation I got was nearly 3.2A, which is unacceptable.
In the VASP manual(on web), the dispersion energy is defined as E=-(s/2)*∑∑C*f/r^6.
But as I know, dispersion energy is defined as E=-s*∑∑C*f/r^6,which is discribed in Grimme's paper.
Maybe I made a mistake, but what is the truth?
Thanks in advance!
Does van der Waals interaction description work well on VASP DFT?
Moderators: Global Moderator, Moderator
-
clinton
- Newbie
- Posts: 3
- Joined: Wed Mar 09, 2011 9:05 am
Does van der Waals interaction description work well on VASP DFT?
Last edited by clinton on Wed Mar 09, 2011 12:51 pm, edited 1 time in total.
-
support_vasp
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: Does van der Waals interaction description work well on VASP DFT?
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