Prepare CP2K single-point (static) task inputs from a user-provided structure and essential DFT settings. Use when the user needs total-energy/electronic SCF evaluation with explicit CP2K basis/potential and SCF controls.
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What the file says
# CP2K Static (Subskill)
## Scope
This skill prepares static tasks only.
It should generate:
- CP2K input (`.inp`) for static SCF
- basis/potential mapping summary
- output/restart naming policy
It should not submit or execute jobs.
## Must provide
- structure input
- XC functional choice
- basis/potential set choice
- SCF convergence policy
- k-point or periodicity policy when relevant
## Usually should be explicit
- charge/spin setup
- cutoff/rel_cutoff/mgrid policy
- smearing/occupation policy for metallic systems
## Expected output
1. static-task input layout
1. settings summary and assumptions
1. unresolved choices for 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_sh2r2y7idcnhrbrb
GET https://markdownregistry.com/api/v1/resolve?ref=jinzhezenggroup/computational-chemistry-agent-skills/static
GET https://markdownregistry.com/api/v1/blob/ae7f885a0ae1dc14d0e11e7dff393d7cecdeeae071ce6e2a3698830676803418
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