updating image files in NEB calculation
Dear Developers,
For NEB calculations:
1- sometimes we need to check the trajectories by eye. It is very important that in a directory (which could be named by neb step number) we have saved the images for each NEB steps. With seeing each NEB step trajectory, we can decide to stop the calculation and repeat a new job on the base of new images or not.
2- Very huge data are printed. For each images, all parts of forces are printed which are not practically useful. Instead, we need a file that has NEB step number, and image's relative energies, and in another file, NEB step number and its total force which should be minimized to the neb criteria.
Thanks
Reza
Question information
- Language:
- English Edit question
- Status:
- Answered
- For:
- Siesta Edit question
- Assignee:
- No assignee Edit question
- Last query:
- Last reply:
Can you help with this problem?
Provide an answer of your own, or ask rezabma for more information if necessary.