q734738781/surface-and-termination-screening

surface-and-termination-screening

Overview

Use this skill to screen surface terminations without quietly changing slab geometry, fixing policy, or execution settings between candidates.

Quick Start

1. Start from one accepted relaxed bulk reference.
2. Generate all relevant slab terminations with one fixed thickness/vacuum contract.
3. Apply one explicit freezing rule across the compared slabs.
4. Prepare one uniform slab relax or static batch.
5. Rank with a task-specific pymatgen parser; only then hand off winning slabs to adsorption work.

Allowed tools

• build_slab
• fix_atoms_by_layers
• fix_atoms_by_height
• fix_atoms_by_indices
• supercell
• vasp_prepare
• remote_submission
• remote_submission_batch
• execute

Workflow

1. Enumerate the termination family

• Use build_slab once per Miller index and keep slab thickness, vacuum, orthogonality, and reduction policy fixed during the screen.
• If the task is surface-energy oriented, surface get_symmetry_slab=true explicitly.

2. Apply one freezing strategy

• Use layer-based freezing by default for simple slabs.
• Switch to height- or index-based fixing only when the slab geometry or later adsorbate bookkeeping requires it.
• If lateral coverage needs more spacing, apply supercell after the fixing policy is understood.

3. Inspect before paying for DFT

• Use the structure-visual-inspection skill script when termination identity or vacuum/fixing mistakes are visually ambiguous.
• Do not send obviously malformed or duplicated slabs into the VASP batch.

4. Run one controlled ranking stage

• Use one consistent vasp_prepare preset/regime across the termination set.
• Dispatch as one batch and parse convergence/energy with a focused pymatgen parser before selecting survivors.
• When ranking by total energy, use E0 as the default energy field from structured parser output.

Method-critical defaults

• Keep thickness, vacuum, k-point density, spin treatment, and dispersion policy fixed across the termination screen unless the workflow explicitly studies those variables.
• Do not compare slabs if some candidates were relaxed with cell degrees of freedom and others were not.
• Preserve selective dynamics through any supercell expansion and report that the mask survived.

Output Contract

Return:

• termination set or retained termination IDs
• representative slab artifact path(s)
• freezing policy used
• batch ranking/parser summary path

References

• Hand off accepted slabs to adsorption-screening rather than combining slab enumeration and adsorption placement in one campaign.