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 for an abstract, how to cite, associated publications, and external references