Prepare GPAW static SCF task inputs/scripts from a user-provided structure and essential DFT settings. Use when the user needs single-point total-energy/electronic calculations with explicit GPAW calculator settings and reproducible run script layout.
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What the file says
# GPAW Static SCF (Subskill)
## Scope
This skill prepares static SCF tasks only.
It should generate:
- structure input in backend-friendly format
- task Python script (ASE + GPAW setup)
- output/restart naming policy
It should not submit or execute jobs.
## Must provide
- structure input
- XC functional choice
- basis mode (`PW`/`LCAO`/`FD`) with key numerical settings
- k-point policy
- SCF convergence policy
## Usually should be explicit
- occupation/smearing settings
- spin mode (`spinpol`) and initial moments when relevant
- output checkpoints (for restart/post-processing)
## Expected output
1. static-task script/input layout
1. settings summary and assumptions
1. unresolved choices for user confirmation
1. handoff note to `dpdisp-submit` if execution is requested
The line at the top of this page pins the label v0.1.0, which is what most people want. This one pins the sha256 fingerprint of the contents instead, so it survives a label being moved. Either way the exact version is written to mdr.lock, and mdr install downloads and checks those contents again, so it installs them exactly or stops with an error.
GET https://markdownregistry.com/api/v1/artifacts/art_jnio42zaspgb7tis
GET https://markdownregistry.com/api/v1/resolve?ref=jinzhezenggroup/computational-chemistry-agent-skills/static
GET https://markdownregistry.com/api/v1/blob/2480731c42423570fe37b17ad25f93b6316854753c5ec65d7476e3a97d9d7514
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