Published March 29, 2023 | Version v1
Dataset Open

Th:LiCAF DFT Relaxations

Authors/Creators

  • 1. TU Wien

Description

This dataset was generated with VASP and contains OUTCAR files for 1625 relaxations. The paper for this work was published in Adv. Theory Simul. (2022).

Relaxations in the folder "not_converged" did not reach the convergence criterion for ionic forces.

Not all relaxations were generated with the same INCAR file, but all differences should be irrelevant for the simulation outcome. Specifically, the number of cores which work on an individual orbital (NCORE) and the total number of (empty) bands (NBANDS) are not equal in all relaxations.

Notes

Should you have any questions or comments please to send an email to martin.pimon@tuwien.ac.at

Files

Files (4.2 GB)

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md5:2beca33f1b32b8ff056ecf6507e4990d
4.2 GB Download

Additional details

Funding

FWF Austrian Science Fund
Resonant Excitation of the Thorium-229 Isomer in a Crystal I 5971
European Commission
ThoriumNuclearClock - Thorium nuclear clocks for fundamental tests of physics 856415

References

  • Pimon, Martin et al. (2022), DOI: 10.1002/adts.202200185