Menú
K-Path Utilities (5 sub-skills: 1d-kpath, 2d-kpath, bulk-kpath, cp2k-kpath, phonopy-kpath)
Instalar con Codex o Claude Copia este prompt, pégalo en Codex, Claude u otro asistente, y deja que revise la página de la skill y la instale por ti.
Basado en la clasificación ocupacional SOC
General-purpose research tools index: literature search, plotting, document creation, data analysis, symbolic math. READ THIS when performing non-computation tasks.
Electronic Structure Calculations (8 sub-skills: band-structure, convergence-testing, density-of-states, inverse-participation-ratio, projected-dos, scf-relax, spatially-resolved-dos, vasp-bands)
Structure Tools Skills (8 sub-skills: advanced-optimization, format-conversion, input-generation, pdf-analysis, structure-editing, structure-matching, symmetry-analysis, xrd-pattern)
Alloy Disorder Modeling (2 sub-skills: cluster-expansion, sqs-generation)
Catalysis and Electrochemistry Toolkit (6 sub-skills: band-center, imaginary-freq-correction, implicit-solvation, neb-analysis, reaction-kinetics, thermal-corrections)
Defects and Reactions (13 sub-skills: activation-relaxation-technique, adsorption-energy, configuration-coordinate, defect-thermodynamics, interstitial-defect, migration-barrier, neb-transition-state, point-defect, reaction-pathway,
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-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) |
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
pip install seekpath (recommended for standardized k-paths)