Surface And Termination Screening

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 render_structure_views 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 summarize with analyze_vasp_results before selecting survivors.

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 analysis summary path

References

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