Prepare SIESTA 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 SIESTA mesh, basis, and SCF controls.
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What the file says
# SIESTA Static (Subskill)
## Scope
This skill prepares static tasks only.
It should generate:
- SIESTA input (for example `.fdf`)
- pseudopotential mapping summary
- output/restart naming policy
It should not submit or execute jobs.
## Must provide
- structure input
- XC functional choice
- basis quality policy
- mesh cutoff and SCF convergence policy
- k-point policy for periodic systems
## Usually should be explicit
- charge/spin setup
- mixing/iteration controls
- electronic temperature/smearing policy when relevant
## 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_cefjntz3bdciuh5x
GET https://markdownregistry.com/api/v1/resolve?ref=jinzhezenggroup/computational-chemistry-agent-skills/static
GET https://markdownregistry.com/api/v1/blob/f3d40adec5ff22d6d2582aacbdd97f170d62680a15a9e3200a5c33d4d4d8af94
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