Static

Prepare ABINIT 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 ABINIT cutoff, k-point, and SCF controls.

jinzhezenggroup Updated

File contents

ABINIT Static (Subskill)

Scope

This skill prepares static tasks only.

It should generate:

  • ABINIT input for static SCF
  • pseudopotential mapping summary
  • output/restart naming policy

It should not submit or execute jobs.

Must provide

  • structure input
  • XC functional choice
  • cutoff and k-point policy
  • SCF convergence policy

Usually should be explicit

  • charge/spin setup
  • smearing/occupancy policy for metallic systems
  • mixing/iteration controls

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

jinzhezenggroup/computational-chemistry-agent-skills/tree/main/quantum-chemistry/dft-abinit/static commit 84d0f82510

Frequently asked questions

npx skillmds@latest add jinzhezenggroup/static-4