# Explanation of files
## `MRWF_export_20230526.aiida`
This is an AiiDA archive file that contains all the calculations for the paper.
It is exported with AiiDA v2.2.2.
One can import it by using the command:
```bash
verdi archive import -- MRWF_export_20230526.aiida
```
For how to install and use AiiDA, please refer to
- [AiiDA website](https://www.aiida.net/)
- [AiiDA tutorial](https://aiida.readthedocs.io/projects/aiida-core/en/latest/intro/tutorial.html)
- [AiiDA documentation](https://aiida.readthedocs.io/en/latest/)
## `list_of_calculations_for_77_structures.txt`
This file contains the list of all the calculations for the 77 reference
structures, there are three groups:
1. `split_wannier/scdm200_insulator/structure`: the 77 structures
2. `split_wannier/scdm200_insulator/pwbands`: QE band structure calculations for the 77 structures
3. `split_wannier/scdm200_insulator/wannier/atomproj_qe/best`: ERWF for 77 structures
In addtion, there are several other groups which contain few specific calculations
for testing:
1. `split_wannier/scdm200_insulator/wannier/atomproj_qe`: ERWF for 77 structures,
using PDWF for Wannierization of valence + conduction bands
2. `split_wannier/scdm200_insulator/wannier/atomproj_qe/analytic`: ERWF for two materials,
using hydrogenic projections for Wannierization of valence + conduction bands
3. `split_wannier/scdm200_insulator/wannier/atomproj_qe/more_bands`: ERWF for one material,
using PDWF for Wannierization of valence + conduction bands, but with more bands
for the nscf calculation
4. `split_wannier/scdm200_insulator/pwbands/more_bands`: QE band structure calculations for
one material, with more bands for the bands calculation
5. `split_wannier/scdm200_insulator/wannier/atomproj_qe/win_dis`: ERWF for two materials,
using same pseudopotential projectors as PDWF but with only energy-window disentanglement
6. `split_wannier/scdm200_insulator/wannier/atomproj_qe/semicore` ERWF for 11 materials,
using PDWF for Wannierization of valence + conduction bands, but with semicore states
included in the Wannierization. This is due to the fact that the semicore states
overlap with the valence bands, and thus should be included in the Wannierization
to get a good description of both the valence and conduction bands.
Overall, in group `split_wannier/scdm200_insulator/wannier/atomproj_qe/best`,
I have removed the wrong "semicore" calculations to make sure this group contains
the final best results.
Please refer to the supplementary information of the paper for band structures of each material.
The file `list_of_calculations_for_77_structures.txt` contains tables of structures
and AiiDA calculation UUIDs for each group.
Once the AiiDA archive is imported, you can use this text file as a lookup table
to load and inspect each individual calculation.