abacus-stru

What problem does it solve?

The abacus-stru skill helps you write and troubleshoot ABACUS STRU structure files when lattice vectors, atomic blocks, magnetism, or coordinate types are incorrect and cause ABACUS errors or wrong physics.

Core Features & Use Cases

• STRU section authoring and validation: Build STRU files with the correct required sections (ATOMIC_SPECIES, LATTICE_CONSTANT, LATTICE_VECTORS or latname-driven lattices, ATOMIC_POSITIONS, and optional NUMERICAL_ORBITAL).
• Coordinate-system correctness: Choose and apply the right ATOMIC_POSITIONS coordinate type (Direct, Cartesian variants, Bohr/Angstrom conventions) to ensure positions are interpreted correctly.
• Magnetism and constraints control: Add collinear/non-collinear magnetic moments, movement constraints for relaxation, and optional velocities for MD workflows.
• Common format error recovery: Fix frequent issues like element label mismatches, missing orbital blocks for LCAO, conflicting latname vs LATTICE_VECTORS, and incorrect coordinate type usage.

Quick Start

Ask: “Using the structure I provide, generate a valid ABACUS STRU with correct ATOMIC_SPECIES, lattice settings, Direct coordinates, and I want Fe atoms to have specified magnetic moments and movement constraints for relaxation.”