I have prepared a new work with 2 images to test the possibility of convergence. In this experiment, I changed some parameters and used only the NEB method, as you mentioned that I cannot use tags related to LCLIMB and IOPT(CINEB). Also, I allowed the molecule to relax spontaneously.
You can find ...
Search found 2 matches
- Tue Jun 13, 2023 11:20 am
- Forum: VTSTTools
- Topic: Request for Assistance with CINEB Calculations.
- Replies: 2
- Views: 62294
- Sat Jun 10, 2023 2:20 pm
- Forum: VTSTTools
- Topic: Request for Assistance with CINEB Calculations.
- Replies: 2
- Views: 62294
Request for Assistance with CINEB Calculations.
Dear Professor,
I want to use the CINEB method (VASP) to calculate the adsorption barrier of a thiophene molecule on a Cu (100) stepped surface. I have prepared the initial state where the molecule is located very far from the surface, approximately 9Å (gas phase), and the final state where the ...
I want to use the CINEB method (VASP) to calculate the adsorption barrier of a thiophene molecule on a Cu (100) stepped surface. I have prepared the initial state where the molecule is located very far from the surface, approximately 9Å (gas phase), and the final state where the ...