UT theoretical chemistry code forum

Hi Dr. Henkelman,

Thank you for your reply. It helped a lot.

I tried the NEB calculation by relax everything (still fix the unit cell), the barrier height becomes more reasonable.
However, I found a local minimum for the middle image (I used 5 images). The energy of this local minimum is only ...

Dear everyone,

I am new to NEB calculation.
I have a question about the initial and final configurations (two end points).

Say if I want to calculate the migration barrier of diffusion.
The two end structures with the diffusion species had been optimized.
In the initial and final structures, not ...