name: electronic-structure
description: 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)
Electronic Structure Calculations
Overview
This skill group covers first-principles and machine-learning-potential-based electronic structure calculations. Two main approaches are available:
- MACE (via ASE) -- Fast, ML-potential-based. Good for geometry optimization and quick screening. Cannot produce electronic properties (band structure, DOS) because it is a force field, not an electronic structure method.
- Quantum ESPRESSO (QE) -- Full DFT. Required for any electronic property (band structure, DOS, charge density, etc.) and for publication-quality total energies.
Sub-Skills
| Sub-Skill | Directory | Description |
|---|
| SCF and Relaxation | scf-relax/ | Self-consistent field calculations and structure relaxation (MACE quick relax or QE SCF/vc-relax) |
| Band Structure | band-structure/ | Electronic band structure along high-symmetry k-paths |
| Density of States | density-of-states/ | Total and projected density of states (DOS / PDOS) |
Method Decision Guide
Need electronic properties (bands, DOS, charge density)?
YES --> Use Quantum ESPRESSO DFT
NO --> Is high accuracy required (publication, reaction energies)?
YES --> Use Quantum ESPRESSO DFT (SCF or vc-relax)
NO --> Use ASE + MACE for fast relaxation / screening
Common Prerequisites
- Pseudopotentials: QE calculations require pseudopotential files. All sub-skills show how to download SSSP pseudopotentials automatically.
- Structure files: Start from a CIF, POSCAR, or build with pymatgen/ASE. All sub-skills show how to convert formats.
- Python environment: pymatgen, ASE, MACE-torch, numpy, scipy, matplotlib are pre-installed. Install extras with
pip install seekpath sumo phonopy as needed.
