Generate and correct ABACUS STRU files specifying lattices, atoms, magnetism, and coordinates.
npx skills add https://github.com/pxlxingliang/abacus-test --skill abacus-stru
Please help me install this Agent Skill. Skill: abacus-stru Source: https://github.com/pxlxingliang/abacus-test/tree/main/skills/abacus-stru Command: npx skills add https://github.com/pxlxingliang/abacus-test --skill abacus-stru
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.
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.”
High-intent search queries and answers about installing and using this skill.
To create an ABACUS STRU file, you specify required sections including ATOMIC_SPECIES, LATTICE_CONSTANT, LATTICE_VECTORS or latname, and ATOMIC_POSITIONS. The structure generator validates coordinate conventions and section mappings to prevent interpretation errors.
Coordinate-type mismatches in ABACUS occur when the ATOMIC_POSITIONS coordinate type (Direct or Cartesian) does not align with the provided atomic coordinates. The STRU file corrector identifies and fixes these convention errors to ensure positions are interpreted accurately.
Yes, you can add collinear or non-collinear magnetic moments and movement constraints to an ABACUS STRU file. This applies to relaxation workflows by specifying magnetism and constraint syntax within the ATOMIC_POSITIONS block for targeted atoms.
Using latname drives lattice generation by predefined lattice types, while LATTICE_VECTORS explicitly defines the lattice geometry. Conflicts between the two cause ABACUS errors, so the STRU validator checks for and resolves these incompatible settings.
Missing orbital blocks or element label mismatches in ABACUS LCAO calculations stem from incorrect ATOMIC_SPECIES or NUMERICAL_ORBITAL sections. The STRU error recovery feature aligns element labels and inserts required orbital blocks for LCAO.
Yes, the ABACUS STRU format supports Cartesian atomic coordinates using both Bohr and Angstrom conventions. The generator applies the correct coordinate type and unit convention to ensure your ATOMIC_POSITIONS are interpreted without scaling errors.
pxlxingliangGenerate ABACUS input directories from CIF/POSCAR/STRU structure files.
pxlxingliangConfigure ABACUS INPUT parameters by category with examples and troubleshooting references.
pxlxingliangConvert ABACUS STRU and INPUT files to VASP, QE, or CP2K formats.
pxlxingliangRead and write ABACUS STRU files using AbacusSTRU and AbacusATOM classes.
