pymatgen-electronic-structure

name	pymatgen-electronic-structure
description	Use for electronic structure analysis with pymatgen.electronic_structure: DOS, band structures, COHP/COOP, and plotting utilities.
metadata	{"short-description":"pymatgen electronic structure"}

Pymatgen Electronic Structure

Overview

Pymatgen electronic structure utilities handle band structures, DOS, and COHP/COOP data, plus plotting helpers for common DFT outputs.

Required Python Environment

Ensure pymatgen is installed in your Python environment:

pip install pymatgen
# or
conda install -c conda-forge pymatgen

Example usage pattern:

from pymatgen.electronic_structure.dos import Dos
from pymatgen.electronic_structure.bandstructure import BandStructure
# your code here

When to Use This Skill

• Band structure or DOS analysis
• COHP/COOP analysis (often from LOBSTER)
• Plotting electronic structure results

Core Capabilities

1. Output Parsing

• Parse vasprun.xml/BSVasprun or other output objects

2. Band Structure and DOS

• Band structure and DOS objects
• Plotting utilities for publication-ready figures

3. COHP/COOP

• COHP/COOP data handling and plotting

Quick Workflow

1. Parse output files into band structure/DOS/COHP objects.
2. Select projection or spin settings as needed.
3. Generate plots or export data.

Resources

scripts/

Executable examples in the scripts/ directory:

• 2013-01-01-Plotting_the_electronic_structure_of_Fe.py - Electronic structure plotting for Fe.
• 2017-09-03-Analyze_and_plot_band_structures.py - Band structure analysis and plotting.
• 2018-03-14-Plotting_COHP_from_LOBSTER.py - COHP plotting from LOBSTER outputs.
• 2020-07-15-How_to_plot_a_Fermi_surface_with_Boltztrap_-_notest.py - Fermi surface plotting with BoltzTraP (example).

references/

Detailed reference material (load as needed):

• references/electronic-structure.md - Key classes and examples
• references/docs/ - Local API docs for pymatgen.electronic_structure