Run a simple NEB in vtstool embeded vasp.

[cenwanglai]

In some cases without a energy barrier, a simple NEB (not Cl-NEB) may be just OK.

But, how can I run the simple NEB with the vtstool embeded vasp?

My INCAR file written like below:

IBRION = 3
POTIM = 0.5
EDIFFG = -1
EDIFF = 1E-3
CHAIN = 0
SMASS = 2
IMAGES = 4
SPRING = -5
NSW = 10

When I checked the OUTCAR, I found that CLIMB = T.
Do I need to tag CLIMB = False in the INCAR explicitly?

For a process without a energy barrier, will the Cl-NEB fail to converge? Can I gear the Cl-NEB to simple NEB with the tag CLIMB = False as INCAR below?

IBRION = 3
POTIM = 0
IOPT = 1
CHAIN = 0
LCLIMB = False
NSW = 10
SPRING = -5
......

[graeme]

That's right, the climbing image is on by default, but you can turn it off for the regular NEB.

If there is no barrier and you have the climbing image turned on, the highest energy image will try to climb up to a saddle. Our assumption is that the endpoints are minimized so that there is a barrier somewhere along the path. But if this is not the case, turning off the climbing image makes sense.

[cenwanglai]

Thanks a lot!