Published February 20, 2020 | Version 1.0
Dataset Open

Lobster Benchmark

Authors/Creators

  • 1. RWTH Aachen University
  • 2. Université catholique de Louvain
  • 3. University of Oxford

Description

These are the files to reproduce the benchmark of the new Lobster version that can deal with time-reversal symmetry. This benchmark published here: dx.doi.org/10.1002/jcc.26353.

ALL_RESULTS_ABINIT.zip contains the data for all ABINIT/Lobster calculations, ALL_RESULTS_QE.zip contains the data for all Quantum Espresso/Lobster calculations, and ALL_RESULTS_VASP_without_POTCAR.zip contains the data for all VASP/Lobster calculations. In the latter zip folder, we have removed all POTCAR files. Those can be reconstructed with the help of the vasprun.xml and the OUTCAR files.

Files

ALL_RESULTS_ABINIT.zip

Files (12.6 GB)

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md5:c0c3831cc9535933649e2870539f407b
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md5:85f1018afd16dac3544ae7c343a932bf
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md5:db4503be7aba290cb1567d72fe6a2bad
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Additional details

Funding

European Commission
JG-GH-UCLouvain - A materials informatics approach to the Pauling’s rules and structure-property relationships in low thermal conductivity materials 837910