Prepare DFTB+ single-point (static) task inputs from a user-provided structure and essential SCC/settings choices. Use when the user needs total-energy/electronic single-point evaluation.
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What the file says
# DFTB+ Static (Subskill)
## Scope
This skill prepares static tasks only.
It should generate:
- geometry input
- `dftb_in.hsd` for static SCC/non-SCC run
- output/restart naming policy
It should not submit or execute jobs.
## Must provide
- structure input
- SK parameter set choice
- SCC policy (`SCC`/non-`SCC`) and convergence settings
- k-point policy for periodic systems
## Usually should be explicit
- charge/spin setup when relevant
- mixer/max-iteration/tolerance settings
- dispersion/third-order corrections when relevant
## Expected output
1. static-task input/script 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_6w2l7b23ybfmyjrf
GET https://markdownregistry.com/api/v1/resolve?ref=jinzhezenggroup/computational-chemistry-agent-skills/static
GET https://markdownregistry.com/api/v1/blob/c0134f35c44c887d761b29522e0d1306ba5d029a4c0a7ded3cb7a5bfc48a3552
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