Dear PWscf members I was wondering if I can manually specify the initial path of NEB calculation. Manual says that the initial path is obtained interpolating between the specified configurations so that images are equispaced.
Can I make the initial images unequispaced? Since I approximately know the final path of a reaction, I think the NEB calculation would be finised earlier if I make the initial path similar to the final path. Manual also says we can specify "intermediate_image". Can I do what I want using "intermediate_image" option, or does "intermediate_image" mean another geometry optimized configuration between the initial and final images? Thank you, Dong-Hee Lim -- Dong-Hee Lim, Ph.D. candidate Dept. of Civil and Environmental Engineering University of Michigan
