abacus-kpt

What problem does it solve?

This Skill helps you create and troubleshoot ABACUS KPT files so your SCF, NSCF, DOS, and band-structure calculations use the intended k-point sampling instead of incorrect grids or malformed formats.

Core Features & Use Cases

• Monkhorst-Pack grid authoring (Auto MP Grid): Generate Γ-centered or standard MP k-point meshes with controllable grid density and shifts.
• Explicit k-point lists (Explicit K-Points): Define fractional or Cartesian k-point coordinates with weights for specialized sampling and reproducing exact setups.
• High-symmetry line paths (Line Mode): Build band-structure k-paths using interpolation between labeled points, including correct end-point handling.
• Guardrails against INPUT overrides: Understand and plan around situations where INPUT options like gamma_only or kspacing overwrite the KPT file.

Quick Start

Ask this skill to write a KPT file for an 8×8×8 Monkhorst-Pack MP grid for a metallic SCF calculation with a 0.5 shift.