NEB with vdW-optB88

atash · Post by **atash** » Mon Mar 30, 2015 9:21 am

Hi All,
I want to run cNEB with vdW-optB88 functional to include vdW interaction between organic molecule on the Cu surface. It was working fine with pure PBE. However, when I include optB88 inputs in the INCAR file, the calculation became extremely slow. I also put vdw_kernal in my directory.

here is my INCAR file

System =NEB
ISYM =0
NSW =800
ENCUT =450
EDIFF = 0.0001
EDIFFG = -0.02
IALGO = 38
LREAL =Auto
LWAVE = .FALSE.
LCHARG = .FALSE.
NPAR =24
ICHAIN =0
SPRING =-5
IMAGES =8
LCLIMB =.TRUE.
IOPT =1
IBRION =3
POTIM =0
GGA = ML
LUSE_VDW = .TRUE.
Zab_vdW = -1.8867
AGGAC = 0.0000

Please help me to find my mistake in my calculation. Did anyone tried these vdw functionals together with cNEB? What is the effect of vdW forces on the reaction energy barrier for the reaction of organic molecule on metal surface?

Thanks for your help.

Yasheng