Abinit workflows

ABINIT Workflows

This skill handles practical ABINIT workflows for setup, review, and recovery. Use it when the request is specifically about ABINIT, .abi inputs, multi-dataset runs, pseudopotential handling, convergence choices, or reading .abo-style outputs.

When to use

Use this skill when the user mentions or implies:

• ABINIT, .abi, .abo, abinit, abiinput, or multi-dataset inputs
• ground-state, geometry optimization, DOS, band structure, or restart workflows in ABINIT
• ecut, ngkpt, shiftk, nshiftk, tolvrs, toldfe, ndtset, getwfk, irdwfk, or irdden
• pseudos, scheduler scripts, walltime planning, or restart files such as DEN, WFK, and HIST

Operating stance

Prioritize missing information in this order:

1. target task: gs, relax, dos, band, or restart
2. pseudopotential family and exchange-correlation consistency
3. basis and k-point controls: ecut, ngkpt, shiftk, and stopping criteria
4. parent-child file flow: which stage produces DEN, WFK, or geometry for the next stage
5. scheduler and MPI layout

Never silently invent:

• pseudopotential filenames or versions
• whether the calculation should be metallic, spin-polarized, or +U
• a high-symmetry path without a real source
• whether an old WFK or DEN file is scientifically safe to reuse

Workflow

1. Classify the request

• Setup: generate one stage or a staged directory layout.
• Review: inspect an existing ABINIT directory and summarize status.
• Recovery: explain the likely failure mode and recommend the smallest safe restart.

2. Gather the minimum viable context

Before making code-specific recommendations, establish:

• structure source and whether the cell is bulk, slab, or molecule-in-box
• pseudopotential family and intended functional
• whether the system is metallic, magnetic, or unknown
• target observable: relaxed geometry, total energy, DOS, or band plot
• scheduler environment and expected walltime

3. Use the bundled helpers

• scripts/make_abinit_inputs.py Generate conservative gs, relax, nscf, dos, or band workflow skeletons.
• scripts/check_abinit_job.py Check an ABINIT directory for missing inputs, restart dependencies, and obvious pseudo-path issues.
• scripts/summarize_abinit_run.py Summarize an ABINIT directory or .abo output using simple, auditable heuristics.
• scripts/recommend_abinit_recovery.py Turn incomplete or broken ABINIT stages into concrete restart and parent-child recovery guidance.
• scripts/export_status_report.py Export a shareable markdown status report from an ABINIT run or staged workflow.
• scripts/export_input_suggestions.py Export conservative ABINIT input snippets based on detected recovery patterns.

4. Load focused references only when needed

• ABINIT-specific workflow guidance: references/abinit.md
• convergence planning: references/convergence.md
• failures and restarts: references/failure-modes.md
• scheduler considerations: references/schedulers.md

5. Deliver an auditable answer

Whenever you recommend settings or restart changes, include:

• the task and parent-child stage assumption
• unresolved physics choices the user still needs to confirm
• exact files that were created or edited
• what output or artifact must exist before the next stage can run

Task guardrails

Ground-state and relaxation

• Keep exploratory relaxations numerically sane but not over-tight.
• Separate geometry convergence from production-quality total energies.
• Do not compare final energies from a loose relaxation against a tighter static setup without rerunning consistently.

DOS

• Treat DOS as a child workflow that depends on a trustworthy parent state.
• Use denser k-point sampling for DOS than for a cheap exploratory relaxation.
• Be explicit about whether the stage reads DEN, WFK, or both.

Band structure

• Require a converged parent stage.
• Do not fabricate a band path; use a symmetry tool or literature reference.
• Keep the band stage read-only with respect to density whenever possible.

Quality bar

• Prefer conservative defaults over flashy guesses.
• Distinguish ABINIT-specific syntax advice from material-specific physics advice.
• Point out when a recommendation is only a heuristic.
• If the output is incomplete or the pseudo policy is unclear, say so directly.