Use this skill for end-to-end NEB pathway setup, execution, and post-analysis when a reaction coordinate needs a barrier estimate and image-profile artifacts rather than just an image tree.
Use this skill to convert a validated endpoint pair into a dispatched NEB campaign and a barrier/profile summary. Do not use it when the task is really about dimer-mode preparation, TS refinement heuristics, or custom NEB/dimer branching; those belong to transition-state-neb.
estimate_neb_image_count.make_neb_geometry.vasp_neb_prepare.vasp_execute_batch.analyze_vasp_neb_results.estimate_neb_image_countmake_neb_geometryvasp_neb_preparevasp_execute_batchanalyze_vasp_neb_resultsmake_neb_geometry only for the interpolation/image tree.estimate_neb_image_count before setting n_images so the count follows the actual periodic endpoint displacement rather than intuition.vasp_neb_prepare only for NEB-ready VASP support files and protected INCAR controls.n_images ≈ ceil(sqrt(sum_i ||Δr_i||^2) / 0.8 Å) for the intermediate-image count, after the endpoint matching/PBC convention is fixed.Δr_i with the same minimum-image convention (mic=true) that will be used for interpolation. Do not infer the path length from wrapped endpoint coordinates by eye.NEB with climbing image disabled for coarse convergence, then rerun from the coarse-converged images with CI-NEB enabled for barrier refinement.NEB stage, say so explicitly instead of implying the standard two-stage pattern was followed.analyze_vasp_neb_results exports the barrier summary, CSV profile, and profile plot.plain-NEB -> CI-NEB rather than starting directly from CI-NEB; direct climbing-image starts need an explicit reason because they are often harder to converge robustly.Return:
transition-state-neb when only the primitive NEB setup side is needed.