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WannierDatasets

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physics
Wannier functions
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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)
  • graphene_xsf: graphene, 2D material, real-space MLWFs in XSF format
  • 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

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

The tarballs are stored in the artifacts branch.

While in the main branch, the structure of the repo is as follows:

  • datasets/ each subfolder contains a dataset as well as input/output files for one material
  • 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.
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