about the energy calculated by vdW-DF2
Posted: Wed Jan 08, 2014 8:00 am
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!
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!