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BN
BN
 
 
CrI3
CrI3
 
 
Cu
Cu
 
 
CuBr2
CuBr2
 
 
Fe_collinear
Fe_collinear
 
 
Fe_soc
Fe_soc
 
 
MoS2
MoS2
 
 
Si2
Si2
 
 
Si2_valence
Si2_valence
 
 
SnSe2
SnSe2
 
 
graphene
graphene
 
 
.gitignore
.gitignore
 
 
README.md
README.md
 
 

README.md

Datasets

List of datasets

  • Si2_valence: Silicon valence band only
  • Si2: Silicon valence and conduction bands
  • Cu: copper, metal
  • CrI3: chromium triiodide, magnetic calculation

Dataset generation

These files are generated by the respective creator/run.sh script in each subdirectory. The creator subdirectory contains all the script and input files for DFT codes to generate the Wannier input amn/mmn/eig/... files.

The Fortran binary (also called unformatted) files are written by QE binaries which are compiled with

GNU Fortran (Ubuntu 11.2.0-19ubuntu1) 11.2.0

To add a new dataset:

  • Create a new subdirectory, e.g. Si2
  • Put all the input files for the DFT code in the subdirectory Si2/creator/
  • Create a run.sh script in creator/ which runs the DFT code and generates the amn/mmn/eig/... files
  • Move the amn/mmn/eig/... files to Si2/
  • (Optional) Create a README.md file in Si2/ which describes the dataset
  • (Optional) Add reference results in a subdirectory Si2/reference/

Out goal is that the run.sh script should be able to reproduce the amn/mmn/eig/... files, on any machine. So we can easily regenerate the dataset if we need to.