UT theoretical chemistry code forum

Unfortunately, I am unable to share the exact calculation from the system that I was talking about in the original post, however, I can share a similar calculation. Everything is behaving the same, except some images are still converging to below 1 eV/A. Hopefully this will help with figuring out wh...

Hi all, I am using this tool to study single ion diffusion through graphene. I am able to get the forces below 1 eV/A pretty easily, but after that, each image's forces will oscillate. I have tried using IOPT=3 and 7, along with varying the TIMESTEP tag, yet the system's forces are still now converg...