Dear Prof. Henkelman,
Thank you very much for your explanation on my NEB calculations.
Also, for helping me to correct the INCAR file. Now, I understand the problem with my NEB calculation. I will try running the calculation as suggested and check.
Once again I am so grateful for you for your ...
Search found 3 matches
- Mon Sep 06, 2021 11:54 pm
- Forum: VTSTTools
- Topic: How to converge CI-NEB calculations faster?
- Replies: 4
- Views: 9162
- Sun Sep 05, 2021 10:51 pm
- Forum: VTSTTools
- Topic: How to converge CI-NEB calculations faster?
- Replies: 4
- Views: 9162
Re: How to converge CI-NEB calculations faster?
Dear Prof. Henkelman,
Thank you.
Please find the files of my calculation.
Kind regards,
Nimali
Thank you.
Please find the files of my calculation.
Kind regards,
Nimali
- Mon Aug 30, 2021 12:45 am
- Forum: VTSTTools
- Topic: How to converge CI-NEB calculations faster?
- Replies: 4
- Views: 9162
How to converge CI-NEB calculations faster?
Dear Prof. Henkelman,
First, Thank you for developing the VTST tools.
I am trying to run CI-NEB calculations for expanded graphite system. I am using 3 TS for this calculation. For my calculations I considered diffusion of Na-ions in EG from hollow to hollow position along the C-C bond. However ...
First, Thank you for developing the VTST tools.
I am trying to run CI-NEB calculations for expanded graphite system. I am using 3 TS for this calculation. For my calculations I considered diffusion of Na-ions in EG from hollow to hollow position along the C-C bond. However ...