My Community

Posted: **Wed Mar 09, 2011 12:51 pm**

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!

Posted: **Tue Sep 10, 2024 2:11 pm**

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

My Community

Does van der Waals interaction description work well on VASP DFT?

Does van der Waals interaction description work well on VASP DFT?

Re: Does van der Waals interaction description work well on VASP DFT?