Standard Solid State Pseudopotentials (SSSP)

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SSSP efficiency(Δeff = 0.42 meV):

  • PBE pseudopotential collection;
  • PBESOL pseudopotential collection;
  • wave function cutoffs table.

    • SSSP accuracy(Δeff = 0.31 meV):

  • PBE pseudopotential collection;
  • PBESOL pseudopotential collection;
  • wave function cutoffs table.

    • Scripts and results (we are currently preparing some of these files):

  • input structures: collection of the input structures used for the tests.
  • pseudo_test.py: this script can be used together with AiiDA's workflows to launch the full pseudopotential test for an element. The script prints a txt file containing the pks of the calculations that can be used by the generate_info.py script below.
  • pseudo_test_loop.py: script to submit the tests.
  • convergence_pattern_plot.py: the script reads the results in the txt files for an element and produces the convergence pattern plots.

    • Verification and validation of pseudopotentials is extremely important for the scientific community and we aim at keeping our SSSP tables up to date.

    If you want to collaborate with testing pseudopotential families using our protocol, we would be happy to include your results!

    QR code of the SSSP:







    Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL),
    École Polytechnique Fédérale de Lausanne, CH 1015, Lausanne, Switzerland.