Dear Dr. Henkelman,
Thanks a lot for your quick reply. I think this problem is solved. After plotting the spline.dat energy along the reaction coordinate, I found a small peak which looks like a reasonable TST. The image right before this peak seems slightly more stable than the initial reactant ...
Search found 2 matches
- Tue Jan 13, 2015 3:18 am
- Forum: VTSTTools
- Topic: No barrier along MEP from NEB
- Replies: 2
- Views: 9072
- Sun Jan 11, 2015 8:44 am
- Forum: VTSTTools
- Topic: No barrier along MEP from NEB
- Replies: 2
- Views: 9072
No barrier along MEP from NEB
Dear Dr. Henkelman,
I was trying to use NEB and dimer to find the MEP and TST for a reaction on MgO(100) surface. However, after the NEB converges to the force below -0.1 eV/A, the energy keeps decreasing along the MEP and the tangent force on each image is also all positive. The initial state and ...
I was trying to use NEB and dimer to find the MEP and TST for a reaction on MgO(100) surface. However, after the NEB converges to the force below -0.1 eV/A, the energy keeps decreasing along the MEP and the tangent force on each image is also all positive. The initial state and ...