# Materials Cloud Archive for "Predicting the suitability of photocatalysts for water splitting using Koopmans spectral functionals: The case of TiO₂ polymorphs"

## Overview
This archive contains the data associated with the publication of the same name. Specifically, for each of three TiO₂ polymorphs (rutile, anatase, and brookite) it contains
- a calculation of a slab of the polymorph
- KI and pKIPZ calculations of the bulk polymorph
-Due to the large size of the dataset, all files are provided in a single compressed archive: `stojkovic_tio2_archive_v2.tar.gz`. No additional data files are provided outside this archive.

## Contents
- `<polymorph>/slab/`

   Slab calculations performed using `Quantum ESPRESSO` (version `7.0`).  
   
   - `relax.in`/`relax.out`  
     structural relaxation input/output files
   - `pp.in`/`pp.out`  
     electrostatic potential input/output files
   - `avg.in`/`avg.out`  
     averaging electrostatic potential files
   - `*.dat`/`*.bxsf`  
     stored postprocessing data for plotting
   - `pseudos/`  
     contains pseudopotentials from the `SG15` library (version `1.0`)

- `<polymorph>/ki_bulk` and `<polymorph>/pkipz_bulk`

   Bulk KI/pKIPZ calculations performed using the `koopmans` package (version `1.0.0-beta.1-2-g9202a3cc`) with `Quantum ESPRESSO` (version `7.1`) and `ase-koopmans` (version `0.1.0`).  

   - `*.json`  
     input files to run calculations
   - `*.kwf`  
     results of all calculations, accessible via the `SinglepointWorkflow` object
   - `*.bib`  
     references for Koopmans functionals
   - `.tex`  
     screening parameter data from KI Koopmans calculations (pKIPZ only)
   - `init/`  
     initialization of PBE density files (`.cpi`/`.cpo`)
   - `wannierize/`  
     Wannierization data, including input/output files `wann*.win`/`wann*.wout` and `pw2wan.p2wi`/`.p2wo`
   - `calc_alpha/orbital_*`  
     each `orbital_*` folder contains input (`.cpi`) and output (`.cpo`) files for calculations of screening parameters using the ΔSCF method. Final screening parameter values are stored in `.txt` files
   - `final/`  
     final Koopmans calculation input/output files (`*.cpi`/`*.cpo`). Optimized screening parameters stored in `.txt` files
   - `postproc/`  
     input/output files for band unfolding and interpolation. Files include `nscf.pwi`/`.pwo`, `bands.pwi`/`.pwo`, and block Wannierization files

## Authors
**Marija Stojkovic**  
École Polytechnique Fédérale de Lausanne  
marija.stojkovic@epfl.ch

**Edward Linscott**  
Paul Scherrer Institute  
edward.linscott@psi.ch

**Nicola Marzari**  
École Polytechnique Fédérale de Lausanne  
nicola.marzari@epfl.ch

## License
Files and data are licensed under the terms of the Creative Commons Attribution 4.0 International license.

## More information
See the record page on the [Materials Cloud Archive](https://archive.materialscloud.org/) for an abstract, how to cite, associated publications, and external references