name: kpath-utilities
description: K-Path Utilities (5 sub-skills: 1d-kpath, 2d-kpath, bulk-kpath, cp2k-kpath, phonopy-kpath)
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
1---2name: kpath-utilities3description: 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.4---5
6---
7name: kpath-utilities
8description: K-Path Utilities (5 sub-skills: 1d-kpath, 2d-kpath, bulk-kpath, cp2k-kpath, phonopy-kpath)
9---
10
11# K-Path Utilities
12
13## Overview
14
15This 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.
16
17## Sub-Skills
18
19| Sub-Skill | Directory | Description |
20|---|---|---|
21| 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) |
22| 2D K-Path | `2d-kpath/` | K-paths for 2D materials (hexagonal, square, rectangular lattices). Special handling for 2D Brillouin zones. (VASPKIT 304) |
23| 1D K-Path | `1d-kpath/` | K-paths for 1D structures (nanowires, nanotubes). (VASPKIT 305) |
24| Phonopy K-Path | `phonopy-kpath/` | Generate KPATH.in for phonopy, band_conf settings, seekpath integration. (VASPKIT 303, 309) |
25
26## Method Decision Guide
27
28```
29Need a k-path for a 3D crystal?
30 --> bulk-kpath/ (seekpath recommended for standardized paths)
31
32Need a k-path for a 2D material (slab, monolayer)?
33 --> 2d-kpath/ (uses 2D BZ conventions)
34
35Need a k-path for a 1D system (nanotube, nanowire)?
36 --> 1d-kpath/ (Gamma-X path along the periodic axis)
37
38Need k-path formatted for phonopy?
39 --> phonopy-kpath/ (generates band.conf or KPATH.in)
40
41Which k-path convention?
42 seekpath (Hinuma et al.) --> recommended, standardized, handles all 14 Bravais lattices
43 pymatgen HighSymmKpath --> uses Setyawan-Curtarolo convention, well-tested
44 spglib --> lower-level, useful for custom BZ queries
45```
46
47## Common Prerequisites
48
49- **seekpath**: `pip install seekpath` (recommended for standardized k-paths)
50- **pymatgen**: pre-installed (HighSymmKpath, BandStructureSymmLine)
51- **spglib**: pre-installed (space group detection, standardization)
52- **matplotlib**: pre-installed (BZ visualization)
53- Structure files: CIF, POSCAR, or pymatgen/ASE Structure objects
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