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Datasets:
atomology
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WannierDatasets

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physics
Wannier functions
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  1. README.md +8 -1
  2. datasets/{graphene_xsf → graphene_coarse}/UNK00001.1 +0 -0
  3. datasets/{graphene_xsf → graphene_coarse}/UNK00002.1 +0 -0
  4. datasets/{graphene_xsf → graphene_coarse}/UNK00003.1 +0 -0
  5. datasets/{graphene_xsf → graphene_coarse}/UNK00004.1 +0 -0
  6. datasets/{graphene_xsf → graphene_coarse}/UNK00005.1 +0 -0
  7. datasets/{graphene_xsf → graphene_coarse}/UNK00006.1 +0 -0
  8. datasets/{graphene_xsf → graphene_coarse}/UNK00007.1 +0 -0
  9. datasets/{graphene_xsf → graphene_coarse}/UNK00008.1 +0 -0
  10. datasets/{graphene_xsf → graphene_coarse}/UNK00009.1 +0 -0
  11. datasets/{graphene_xsf → graphene_coarse}/graphene.amn +0 -0
  12. datasets/{graphene_xsf → graphene_coarse}/graphene.eig +0 -0
  13. datasets/{graphene_xsf → graphene_coarse}/graphene.mmn +0 -0
  14. datasets/{graphene_xsf → graphene_coarse}/graphene.win +0 -0
  15. datasets/{graphene_xsf → graphene_coarse}/inputs/README.md +0 -0
  16. datasets/{graphene_xsf → graphene_coarse}/inputs/dftk.jl +0 -0
  17. datasets/{graphene_xsf → graphene_coarse}/outputs/graphene.chk +0 -0
  18. datasets/{graphene_xsf → graphene_coarse}/outputs/graphene.dis.amn +0 -0
  19. datasets/{graphene_xsf → graphene_coarse}/outputs/graphene.nnkp +0 -0
  20. datasets/{graphene_xsf → graphene_coarse}/outputs/graphene.wout +0 -0
  21. datasets/{graphene_xsf → graphene_coarse}/outputs/graphene_00001.xsf +0 -0
  22. datasets/{graphene_xsf → graphene_coarse}/outputs/graphene_00002.xsf +0 -0
  23. datasets/{graphene_xsf → graphene_coarse}/outputs/graphene_00003.xsf +0 -0
  24. datasets/{graphene_xsf → graphene_coarse}/outputs/graphene_00004.xsf +0 -0
  25. datasets/{graphene_xsf → graphene_coarse}/outputs/graphene_00005.xsf +0 -0
  26. datasets/{graphene_xsf → graphene_coarse}/outputs/graphene_band.dat +0 -0
  27. datasets/{graphene_xsf → graphene_coarse}/outputs/graphene_band.gnu +0 -0
  28. datasets/{graphene_xsf → graphene_coarse}/outputs/graphene_band.kpt +0 -0
  29. datasets/{graphene_xsf → graphene_coarse}/outputs/graphene_band.labelinfo.dat +0 -0
  30. datasets/{graphene_xsf → graphene_coarse}/outputs/graphene_centres.xyz +0 -0
README.md CHANGED
@@ -17,7 +17,6 @@ Datasets of input files for Wannier functions.
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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
@@ -28,6 +27,14 @@ Datasets of input files for Wannier functions.
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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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  - `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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  - `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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  - `GaAs`: gallium arsenide
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  - `TiO2`: titanium dioxide, for MRWF with cubic-6-neighbors `nnkp` file
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+ The following datasets are coarse-grained calculations, with fewer k-points
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+ and/or fewer bands, for `Wannier.jl` testing purposes:
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+ - `Si2_coarse`: silicon valence+conduction bands
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+ - `Si2_valence_coarse`: silicon valence band only
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+ - `GaAs_coarse`: gallium arsenide
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+ - `graphene_coarse`: graphene, 2D material, real-space MLWFs in XSF format
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+ - `Fe_collinear_coarse`: iron, collinear magnetic calculation
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+
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  ## Why this repo?
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  Specifically, this repo
datasets/{graphene_xsf → graphene_coarse}/UNK00001.1 RENAMED
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datasets/{graphene_xsf → graphene_coarse}/UNK00002.1 RENAMED
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datasets/{graphene_xsf → graphene_coarse}/UNK00003.1 RENAMED
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datasets/{graphene_xsf → graphene_coarse}/UNK00004.1 RENAMED
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datasets/{graphene_xsf → graphene_coarse}/UNK00005.1 RENAMED
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datasets/{graphene_xsf → graphene_coarse}/UNK00006.1 RENAMED
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datasets/{graphene_xsf → graphene_coarse}/UNK00007.1 RENAMED
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datasets/{graphene_xsf → graphene_coarse}/UNK00008.1 RENAMED
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datasets/{graphene_xsf → graphene_coarse}/UNK00009.1 RENAMED
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datasets/{graphene_xsf → graphene_coarse}/graphene.amn RENAMED
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datasets/{graphene_xsf → graphene_coarse}/graphene.eig RENAMED
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datasets/{graphene_xsf → graphene_coarse}/graphene.mmn RENAMED
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datasets/{graphene_xsf → graphene_coarse}/graphene.win RENAMED
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datasets/{graphene_xsf → graphene_coarse}/inputs/README.md RENAMED
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datasets/{graphene_xsf → graphene_coarse}/inputs/dftk.jl RENAMED
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datasets/{graphene_xsf → graphene_coarse}/outputs/graphene.chk RENAMED
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datasets/{graphene_xsf → graphene_coarse}/outputs/graphene.dis.amn RENAMED
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datasets/{graphene_xsf → graphene_coarse}/outputs/graphene.nnkp RENAMED
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datasets/{graphene_xsf → graphene_coarse}/outputs/graphene.wout RENAMED
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datasets/{graphene_xsf → graphene_coarse}/outputs/graphene_00001.xsf RENAMED
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datasets/{graphene_xsf → graphene_coarse}/outputs/graphene_00002.xsf RENAMED
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datasets/{graphene_xsf → graphene_coarse}/outputs/graphene_00003.xsf RENAMED
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datasets/{graphene_xsf → graphene_coarse}/outputs/graphene_00004.xsf RENAMED
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datasets/{graphene_xsf → graphene_coarse}/outputs/graphene_00005.xsf RENAMED
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datasets/{graphene_xsf → graphene_coarse}/outputs/graphene_band.dat RENAMED
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datasets/{graphene_xsf → graphene_coarse}/outputs/graphene_band.gnu RENAMED
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datasets/{graphene_xsf → graphene_coarse}/outputs/graphene_band.kpt RENAMED
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datasets/{graphene_xsf → graphene_coarse}/outputs/graphene_band.labelinfo.dat RENAMED
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datasets/{graphene_xsf → graphene_coarse}/outputs/graphene_centres.xyz RENAMED
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