band-advanced - SKILL.md Agent Skill

name: band-advanced description: Advanced Band Structure Methods (3 sub-skills: 3d-band-structure, band-unfolding, hybrid-dft-bands)

Advanced Band Structure Methods

Overview

This skill group covers advanced electronic band structure techniques beyond the standard k-path band calculation. These methods address specific challenges in electronic structure theory: visualizing the full Brillouin zone dispersion for 2D materials, obtaining accurate band gaps with hybrid functionals, and recovering effective primitive-cell band structures from supercell calculations.

Sub-Skills

Sub-Skill	Directory	Description
3D Band Structure	`3d-band-structure/`	Full E(kx,ky) surface over the 2D BZ for layered/2D materials (VASPKIT 231-233)
Hybrid-DFT Bands	`hybrid-dft-bands/`	HSE06/PBE0 band structures with accurate band gaps (VASPKIT 250-257)
Band Unfolding	`band-unfolding/`	Unfold supercell bands back to primitive BZ to reveal effective band structure (VASPKIT 281-285)

Method Decision Guide

Need advanced band structure analysis?
  |
  +--> Full BZ dispersion for 2D material?
  |      YES --> 3d-band-structure/
  |
  +--> Accurate band gap (hybrid functional)?
  |      YES --> hybrid-dft-bands/
  |
  +--> Supercell with defect/alloy/interface, want primitive-cell-like bands?
         YES --> band-unfolding/

Common Prerequisites

Converged structure: Always start from a well-relaxed structure (use scf-relax skill).
Pseudopotentials: QE calculations require pseudopotential files. Use SSSP or PseudoDojo libraries.
Python environment: pymatgen, ase, numpy, scipy, matplotlib are pre-installed. Install extras with pip install seekpath as needed.
QE executables: pw.x, bands.x, pp.x, projwfc.x (Quantum ESPRESSO 7.5).
MACE limitation: MACE is a machine-learning force field and cannot compute electronic band structures. Use it only for structure pre-relaxation before DFT.

Important Notes

Standard PBE band gaps are underestimated by 30--50%. Use hybrid-DFT bands for quantitative gap values.
3D band structure calculations require dense k-meshes and are significantly more expensive than standard k-path calculations.
Band unfolding is essential when studying defects, alloys, or interfaces in supercells -- without it, the zone-folded bands are uninterpretable.
All three sub-skills share the same SCF foundation. A well-converged SCF charge density is the starting point for each method.