Search found 2 matches
- Thu Sep 23, 2021 6:26 pm
- Forum: VTSTTools
- Topic: Ion Diffusion through 2D material convergence issues
- Replies: 3
- Views: 9088
Re: Ion Diffusion through 2D material convergence issues
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 ...
- Wed Sep 22, 2021 7:30 pm
- Forum: VTSTTools
- Topic: Ion Diffusion through 2D material convergence issues
- Replies: 3
- Views: 9088
Ion Diffusion through 2D material convergence issues
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 ...
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 ...