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 ...