q734738781/neb-prepare

neb-prepare

Overview

Use this skill when the job is to prepare a pathway calculation rather than execute or analyze it. It covers endpoint validation, interpolation count selection, NEB input-tree assembly, and dimer-ready setup. For the actual run strategy, use neb-calculation. For post-run interpretation and pitfalls, use neb-analysis.

Quick Start

1. Confirm the endpoint pair is one local elementary step and preserve frozen-atom identity.
2. If same-species atoms may be permuted, run remap_neb_endpoint_atoms before interpolation.
3. Estimate n_images with estimate_neb_image_count before interpolating.
4. Keep the image count tied to a stated displacement rationale, not a guessed constant.
5. Build the image tree with make_neb_geometry.
6. Prepare the VASP NEB root with vasp_neb_prepare.
7. If a dimer refinement branch is needed, prepare the raw mode with make_dimer_mode_from_neb or make_dimer_mode_from_mace, then build the dimer input with vasp_dimer_prepare.
8. If you need the detailed run protocol for plain-NEB -> CI-NEB or NEB/frequency/dimer, switch to neb-calculation.

Allowed tools

• estimate_neb_image_count
• remap_neb_endpoint_atoms
• make_neb_geometry
• vasp_neb_prepare
• vasp_dimer_prepare
• make_dimer_mode_from_neb
• make_dimer_mode_from_mace

Workflow

1. Validate the endpoint contract before interpolation

• Do not skip endpoint validation because a downstream NEB execution tool exists. A managed pathway run is only useful if this preparation contract is already satisfied.
• The initial and final structures must keep the same atom ordering. Do not interpolate reordered atoms.
• If same-species atoms may have been permuted, use remap_neb_endpoint_atoms to reorder the final endpoint onto the initial order before estimating distances or building images.
• The remapping step should normally exclude frozen atoms and preserve selective dynamics. For slab pathways, keep bulk-like frozen layers fixed in identity and only remap the mobile subset.
• By default, remap_neb_endpoint_atoms also locks mobile atoms whose current-order displacement is already below 0.5 Å; only the remaining mobile atoms are candidates for remapping.
• A single NEB should describe one local elementary event, not a long migration across several equivalent sites.
• If the displacement is really a long hop, remodel the final state onto the nearest equivalent site and prepare that primitive hop first.

2. Choose the image count from the periodic displacement, not by feel

• Prefer estimate_neb_image_count before choosing n_images.
• Under periodic boundary conditions, use the same minimum-image convention (mic=true) for the estimate that you intend to use for interpolation.
• When no better prior exists, use n_images ≈ ceil(sqrt(sum_i ||Δr_i||^2) / 0.8 Å).
• For routine local events, prefer about 4-8 intermediate images.
• If the periodic root-sum-squared displacement exceeds about 6 Å, or if the estimate asks for more than about 8 intermediate images, treat that as a warning that the path is probably too long for one primitive NEB.

3. Build the shared image tree

• Use make_neb_geometry to generate the flat numbered image tree (00.vasp, 01.vasp, ...).
• Prefer this flat image-tree layout as the common handoff format.
• If the output directory already exists, require overwrite=true rather than silently mixing trees.

4. Prepare the NEB-ready VASP root

• Use vasp_neb_prepare only to assemble the VASP NEB root and protected NEB INCAR settings.
• In image-tree mode, the tool will warn that endpoint OUTCAR files still need to be copied in later for barrier analysis. That reminder is expected; preparation should still continue.
• Keep patch_policy="safe" unless you intentionally need to override NEB-critical keys.
• iopt must stay one of 7, 2, or 1.

5. Prepare the dimer branch when needed

• vasp_dimer_prepare is for the official VASP improved dimer method (IBRION=44).
• Use make_dimer_mode_from_neb when a NEB path already localizes the TS region well enough to extract a reaction-direction guess.
• Use make_dimer_mode_from_mace when you need a finite-difference mode guess instead.
• vasp_dimer_prepare applies the required per-atom 1/sqrt(mass) transformation internally. Pass it the raw mode, not an already mass-divided mode.
• If you copy a vibrational mode from a VASP OUTCAR, use the ordinary raw dx dy dz block, not the Eigenvectors after division by SQRT(mass) block.

6. Keep the execution branches conceptually separate

• The common robust NEB route is plain-NEB -> CI-NEB.
• A common TS-refinement route is plain-NEB or TS guess -> frequency/mode guess -> dimer.
• This skill only prepares those branches. Use neb-calculation if you need the detailed execution sequence.

Method-critical defaults

• Keep endpoint preparation, image generation, and later execution settings scientifically aligned.
• Do not treat image-count choice as cosmetic; it is part of the pathway model.
• Prefer odd intermediate-image counts for CI-NEB refinement so there is a natural central climbing image.
• Prefer even intermediate-image counts for plain NEB only when the path is otherwise symmetric and no unique climbing image is needed yet.
• For dimer preparation, never skip the mass weighting performed by vasp_dimer_prepare.
• If several imaginary modes exist, the correct dimer direction is the chemically meaningful one, not automatically the largest-magnitude imaginary mode.

Output Contract

Return:

• validated endpoint pair or the reason it is not NEB-ready
• chosen image-count rationale
• image-tree root
• prepared NEB root plus INCAR and neb_incar_patch.json
• if dimer preparation was requested, the raw mode path and dimer-ready POSCAR path

References

• Use neb-calculation for the detailed execution protocol after preparation is complete.
• Use neb-analysis once images have been collected and you need barrier interpretation or QC.