UT theoretical chemistry code forum

Hello,

i am working on getting TS regarding CO oxidation reaction on metal surface using CI-NEB calculation.
however, after so many steps, image 4, 5 forces doesn't seem to be converged. it fluctuate
I am not sure whether it is structure problem or input problem.

my first try was that
I used 8 images
IBRION = 3
POTIM = 0.01
EDIFFG = -0.1

but the forces didn't converge, after that i switch to this input

IBRION = 1
POTIM = 0.1
EDIFFG = -0.1
and waiting the result

my question is that should i change other tags? or consider other intermediate images?
I attached INCAR, and POSCARs just in case.

Thank you

Sincerely,
WoonghyeonPark

First, make sure that all of your frozen atoms are in exactly the same positions in all of your images.

Then, try using IBRION=3 POTIM=0.1 until your forces get to around 0.1 and then you can try switching to (for example) IBRION for faster convergence.