Static

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.

gabrielmoreira Updated 17 repo stars

File contents

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
  2. settings summary and assumptions
  3. unresolved choices for confirmation
  4. handoff note to dpdisp-submit if execution is requested

gabrielmoreira/agent-skills-mirror/tree/main/mirrors/repos/jinzhezenggroup@computational-chemistry-agent-skills/quantum-chemistry/dft-siesta/static commit 32ced97df1

Frequently asked questions

npx skillmds@latest add gabrielmoreira/static-5