UT theoretical chemistry code forum

Dear vtst developers,

I am calculating NEB barrier for hydrogenated MoTe2 bilayers and studying the phase transition. The forces on some of the images are not getting converged after 0.3 eV/A. So far, I have tried IOPT = 1, 7, 2 (as suggested in other vtst forums) but it is not working. I have attached the files. I would be grateful if you could help me resolve this.

I have attached the tar file of my calculations.

Best regards,
Priyanka

This is a strange path. I see that H is moving on the MoTe2 surface. But then there is also a shift between the layers and even a rearrangement of the atoms in the bottom layer.

If you are trying to calculate H diffusion on the surface, you need different endpoints. For example, you could take your initial structure and move the H to a different site on the surface and relax it to get a sensible final state.