Agent skill
kpath-utilities
Install this agent skill to your Project
npx add-skill https://github.com/majiayu000/claude-skill-registry/tree/main/skills/other/other/kpath-utilities
SKILL.md
K-Path Utilities
Overview
This skill group covers generation of high-symmetry k-point paths for band structure, phonon dispersion, and Wannier90 calculations. It corresponds to VASPKIT menu 03 (tasks 301--309) and provides equivalent functionality using Python tools (seekpath, pymatgen, spglib), with output formatted for Quantum ESPRESSO, VASP, Wannier90, and phonopy.
Sub-Skills
| Sub-Skill | Directory | Description |
|---|---|---|
| Bulk K-Path | bulk-kpath/ |
Generate k-paths for 3D bulk crystals using seekpath, pymatgen HighSymmKpath, or spglib. Output for QE, VASP, Wannier90, phonopy. Includes BZ visualization. (VASPKIT 301--303) |
| 2D K-Path | 2d-kpath/ |
K-paths for 2D materials (hexagonal, square, rectangular lattices). Special handling for 2D Brillouin zones. (VASPKIT 304) |
| 1D K-Path | 1d-kpath/ |
K-paths for 1D structures (nanowires, nanotubes). (VASPKIT 305) |
| Phonopy K-Path | phonopy-kpath/ |
Generate KPATH.in for phonopy, band_conf settings, seekpath integration. (VASPKIT 303, 309) |
Method Decision Guide
Need a k-path for a 3D crystal?
--> bulk-kpath/ (seekpath recommended for standardized paths)
Need a k-path for a 2D material (slab, monolayer)?
--> 2d-kpath/ (uses 2D BZ conventions)
Need a k-path for a 1D system (nanotube, nanowire)?
--> 1d-kpath/ (Gamma-X path along the periodic axis)
Need k-path formatted for phonopy?
--> phonopy-kpath/ (generates band.conf or KPATH.in)
Which k-path convention?
seekpath (Hinuma et al.) --> recommended, standardized, handles all 14 Bravais lattices
pymatgen HighSymmKpath --> uses Setyawan-Curtarolo convention, well-tested
spglib --> lower-level, useful for custom BZ queries
Common Prerequisites
- seekpath:
pip install seekpath(recommended for standardized k-paths) - pymatgen: pre-installed (HighSymmKpath, BandStructureSymmLine)
- spglib: pre-installed (space group detection, standardization)
- matplotlib: pre-installed (BZ visualization)
- Structure files: CIF, POSCAR, or pymatgen/ASE Structure objects
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