Closed shoubhikraj closed 1 year ago
https://github.com/duartegroup/autodE/blob/7b89cd2a4b9070acf9a529baac9ea9c794887f9d/autode/neb/original.py#L609-L624
The NEB code assumes reactant is i=0 and produce is i=n-1, i.e. it produces n-2 images by interpolation. So the minimum number of images requested by num argument in from_end_points() should be 3. Otherwise there are no images, so NEB doesn't work.
i=0
i=n-1
n-2
num
from_end_points()
https://github.com/duartegroup/autodE/blob/7b89cd2a4b9070acf9a529baac9ea9c794887f9d/autode/neb/original.py#L609-L624
The NEB code assumes reactant is
i=0and produce isi=n-1, i.e. it producesn-2images by interpolation. So the minimum number of images requested bynumargument infrom_end_points()should be 3. Otherwise there are no images, so NEB doesn't work.