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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
- `Si2_3d`: Silicon with 3d orbitals included in the projection
- `Cu`: copper, metal
- `graphene`: graphene, 2D material
- `graphene_soc`: graphene, 2D material, with spin orbit coupling (SOC)
- `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
- `GaAs`: gallium arsenide
- `TiO2`: titanium dioxide, for MRWF with cubic-6-neighbors `nnkp` file
The following datasets are coarse-grained calculations, with fewer k-points
and/or fewer bands, for `Wannier.jl` testing purposes:
- `Si2_coarse`: silicon valence+conduction bands
- `Si2_valence_coarse`: silicon valence band only
- `GaAs_coarse`: gallium arsenide
- `graphene_coarse`: graphene, 2D material, real-space MLWFs in XSF format
- `Fe_collinear_coarse`: iron, collinear magnetic calculation
## Why this repo?
Specifically, this repo
- provides input data files for running the examples inside
[`Wannier.jl`](https://github.com/qiaojunfeng/Wannier.jl) documentation
- provides a set of cheap and small datasets for testing
[`Wannier.jl`](https://github.com/qiaojunfeng/Wannier.jl)
and [`WannierIO.jl`](https://github.com/qiaojunfeng/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](https://pkgdocs.julialang.org/v1/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
The tarballs are stored in the [`artifacts` branch](https://huggingface.co/datasets/atomology/WannierDatasets/tree/artifacts).
While in the [`main` branch](https://huggingface.co/datasets/atomology/WannierDatasets/tree/main), the structure of the repo is as follows:
- [`datasets/`](./datasets/) each subfolder contains a dataset as well as input/output files for one material
- [`pseudo/`](./pseudo/) pseudopotentials used when generating the datasets
- [`src/`](./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](./docs/CONTRIBUTING.md).
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