Lobster Benchmark

Zenodo (CERN European Organization for Nuclear Research)

Abstract

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.

Authors 6

1. Ryky Nelson Aachen

   RWTH Aachen University

   Affiliation as printed

   RWTH Aachen University

2. Christina Ertural Aachen

   RWTH Aachen University

   Affiliation as printed

   RWTH Aachen University

3. Janine George

   UCLouvain

   Affiliation as printed

   Université catholique de Louvain

4. Volker L. Deringer

   University of Oxford

   Affiliation as printed

   University of Oxford

5. Geoffroy Hautier

   UCLouvain

   Affiliation as printed

   Université catholique de Louvain

6. Richard Dronskowski Aachen

   RWTH Aachen University

   Affiliation as printed

   RWTH Aachen University