README.md

metadata

license: mit
tags:
  - physics
  - Wannier functions

WannierDatasets

Datasets of input files for Wannier functions.

List of datasets

• Si2_valence: Silicon valence band only
• Si2: Silicon valence and conduction bands
• Cu: copper, metal
• graphene: graphene, 2D material
• MoS2: molybdenum disulfide, 2D material
• Fe_collinear: iron, collinear magnetic calculation
• Fe_soc: iron, spin-orbit coupling (SOC) calculation
• CrI3: chromium triiodide, magnetic calculation
• BN: 3D boron nitride, insulator
• SnSe2: tin diselenide, 3D material
• CuBr2: copper bromide, 3D material

Why this repo?

Specifically, this repo

• provides input data files for running the examples inside Wannier.jl documentation
• provides a set of cheap and small datasets for testing Wannier.jl and WannierIO.jl
• allow users to quickly load typical systems when developing algorithms for Wannier functions. Fully focus on Wannier algorithms, without the need of running density functional theory (DFT) calculations

On technical side, we use Julia Artifacts to manage the datasets. This allows us to

• keep the Wannier.jl and WannierIO.jl repositories small and clean
• safely rewrite the datasets without the risk of rebasing the history of Wannier.jl and WannierIO.jl repositories
• still providing a convenient way to load the datasets in Julia scripts/REPL.

Structure of the repo

• datasets/ each subfolder contains a dataset for a specific system
• pseudo/ pseudopotentials used when generating the datasets
• src/ a fake folder just to make Project.toml happy

Contributing

If you feel your dataset is useful for the community, please feel free to contribute. Please have a look at the contributing guidelines.