Hi,
Sometimes in the chemical reaction we have a complex path with one or more rotation. The initial linear interpolation is very bad idea for these paths. It is a good idea to grow a path. Instead of considering all images, we consider two images near to the fixed initial and final configurations, after minimizing their total force (which its criteria could be read from fdf file, for example 0.2 eV/A), the neb.lua add two other images near to them, and this approach continued until all requested image number is introduced in the path. This technique is for string method. see the paper:
Title:
A growing string method for determining transition states: Comparison to the nudged elastic band and string methods
Link:
https://aip.scitation.org/doi/abs/10.1063/1.1691018
Hi,
Sometimes in the chemical reaction we have a complex path with one or more rotation. The initial linear interpolation is very bad idea for these paths. It is a good idea to grow a path. Instead of considering all images, we consider two images near to the fixed initial and final configurations, after minimizing their total force (which its criteria could be read from fdf file, for example 0.2 eV/A), the neb.lua add two other images near to them, and this approach continued until all requested image number is introduced in the path. This technique is for string method. see the paper:
Title:
A growing string method for determining transition states: Comparison to the nudged elastic band and string methods
Link:
https://aip.scitation.org/doi/abs/10.1063/1.1691018