Hi, everyone:
I calculated the H2 adsorption on Cu surface. But I found the energy in OUTCAR are significantly different between GGA-PBE and vdW-DF2.
The energy is about one hundred eV with GGA-PBE. While the energy is about ten eV with vdW-DF2. What happens for my calculation?
How to calculate the free energy in vasp with vdW-DF2 functiona?
thanks in advance!
about the energy calculated by vdW-DF2
Moderators: Global Moderator, Moderator
-
dwyuan
- Newbie
- Posts: 4
- Joined: Fri Sep 16, 2005 8:15 am
about the energy calculated by vdW-DF2
Last edited by dwyuan on Wed Jan 08, 2014 8:00 am, edited 1 time in total.
-
lukasz.rzeznik
- Newbie
- Posts: 14
- Joined: Mon Sep 16, 2013 8:15 am
- Location: CRP Gabriel-Lippmann, Luxembourg
- Contact:
about the energy calculated by vdW-DF2
Can you put your INCAR file for vdW-DF2 calculations.
Last edited by lukasz.rzeznik on Mon Jan 20, 2014 5:02 pm, edited 1 time in total.