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--- |
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license: mit |
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tags: |
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- physics |
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- Wannier functions |
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--- |
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# WannierDatasets |
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Datasets of input files for Wannier functions. |
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## List of datasets |
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- `Si2_valence`: Silicon valence band only |
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- `Si2`: Silicon valence and conduction bands |
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- `Cu`: copper, metal |
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- `graphene`: graphene, 2D material |
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- `graphene_soc`: graphene, 2D material, with spin orbit coupling (SOC) |
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- `graphene_xsf`: graphene, 2D material, real-space MLWFs in XSF format |
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- `MoS2`: molybdenum disulfide, 2D material |
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- `Fe_collinear`: iron, collinear magnetic calculation |
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- `Fe_soc`: iron, spin-orbit coupling (SOC) calculation |
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- `CrI3`: chromium triiodide, magnetic calculation |
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- `BN`: 3D boron nitride, insulator |
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- `SnSe2`: tin diselenide, 3D material |
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- `CuBr2`: copper bromide, 3D material |
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- `GaAs`: gallium arsenide |
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- `TiO2`: titanium dioxide, for MRWF with cubic-6-neighbors `nnkp` file |
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## Why this repo? |
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Specifically, this repo |
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- provides input data files for running the examples inside |
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[`Wannier.jl`](https://github.com/qiaojunfeng/Wannier.jl) documentation |
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- provides a set of cheap and small datasets for testing |
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[`Wannier.jl`](https://github.com/qiaojunfeng/Wannier.jl) |
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and [`WannierIO.jl`](https://github.com/qiaojunfeng/WannierIO.jl) |
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- allow users to quickly load typical systems when developing algorithms for |
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Wannier functions. Fully focus on Wannier algorithms, without the need of |
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running density functional theory (DFT) calculations |
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On technical side, we use [Julia Artifacts](https://pkgdocs.julialang.org/v1/artifacts/) |
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to manage the datasets. This allows us to |
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- keep the `Wannier.jl` and `WannierIO.jl` repositories small and clean |
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- safely rewrite the datasets without the risk of rebasing the history of |
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`Wannier.jl` and `WannierIO.jl` repositories |
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- still providing a convenient way to load the datasets in Julia scripts/REPL. |
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## Structure of the repo |
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The tarballs are stored in the [`artifacts` branch](https://huggingface.co/datasets/atomology/WannierDatasets/tree/artifacts). |
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While in the [`main` branch](https://huggingface.co/datasets/atomology/WannierDatasets/tree/main), the structure of the repo is as follows: |
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- [`datasets/`](./datasets/) each subfolder contains a dataset as well as input/output files for one material |
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- [`pseudo/`](./pseudo/) pseudopotentials used when generating the datasets |
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- [`src/`](./src/) a fake folder just to make `Project.toml` happy |
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## Contributing |
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If you feel your dataset is useful for the community, please feel free to contribute. |
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Please have a look at the [contributing guidelines](./docs/CONTRIBUTING.md). |
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