materialscloud:2021.203
Published December 1, 2021 | Version v1
Dataset Open

The AiiDA-Spirit plugin for automated spin-dynamics simulations and multi-scale modelling based on first-principles calculations

Creators

  • 1. Peter Grünberg Institut and Institute for Advanced Simulation (PGI-1/IAS-1), Forschungszentrum Jülich and JARA, D-52425 Jülich
  • 2. RWTH Aachen University, 52062 Aachen, Germany
  • 3. Science Institute and Faculty of Physical Sciences, University of Iceland, VR-III,107 Reykjavik, Iceland
  • 4. Peter Grünberg Institut / Jülich Centre for Neutron Science - Technical Services andAdministration (PGI/JCNS-TA), Forschungszentrum Jülich, 52425 Jülich, Germany

* Contact person

Description

Landau-Lifshitz-Gilbert (LLG) spin-dynamics calculations based on the extended Heisenberg Hamiltonian is an important tool in computational materials science involving magnetic materials. LLG simulations allow to bridge the gap from expensive quantum mechanical calculations with small unit cells to large supercells where the collective behavior of millions of spins can be studied. In this work we present the AiiDA-Spirit plugin that connects the spin-dynamics code Spirit to the AiiDA framework. AiiDA provides a Python interface that facilitates performing high-throughput calculations while automatically augmenting the calculations with metadata describing the data provenance between calculations in a directed acyclic graph. The AiiDA-Spirit interface thus provides an easy way for high-throughput spin-dynamics calculations. The interface to the AiiDA infrastructure furthermore has the advantage that input parameters for the extended Heisenberg model can be extracted from high-throughput first-principles calculations including a proper treatment of the data provenance that ensures reproducibility of the calculation results in accordance to the FAIR principles. We describe the layout of the AiiDA-Spirit plugin and demonstrate its capabilities using selected examples for LLG spin-dynamics and Monte Carlo calculations. Furthermore, the integration with first-principles calculations through AiiDA is demonstrated at the example of gamma-Fe, where the complex spin-spiral ground state is investigated.

Files

File preview

All files

Files (2.3 GiB)

Name Apps Size
md5:c9cace015110b83fb45d06a0cc95f199
1020 Bytes Preview Download
md5:c70e33c21fc819412ec23aae2e9ca0dc
20.0 KiB Preview Download
md5:08ad8117d1f6a913c6271e50d558d606
12.5 KiB Preview Download
md5:f9fdf063293d353b1ab0028976b05df3
47.2 KiB Preview Download
md5:728eb9eff8ed19f628078b9b34a79e0b
24.0 KiB Download
md5:036f6ac9498578af1bf2a7364578562d
1.1 GiB Download
md5:7453e44885645127c3d985413562ade0
1.2 GiB Download
md5:51078a18e7e004992e027f1c7302c0e2
105.4 KiB Download
md5:517038b1ca8909c3a1d9db41fb06becf
1.8 KiB Preview Download
md5:12e38feb8503803471b4ddb45cb32b4f
4.4 KiB Preview Download
md5:5eea276e7fbb591df7925e149028f505
6.0 KiB Download
md5:8f0f1cf68c2ac338b040159ba7ca5369
10.9 KiB Download

References

Preprint (Preprint where the method and the data of this publication is discussed)
P. Rüßmann, J. Ribas Sobreviela, M. Sallermann, M. Hoffmann, F. Rhiem and S. Blügel, arXiv:2111.15229 [cond-mat.mtrl-sci]

Journal reference (Paper where the AiiDA-KKR plugin is introduced)
P. Rüßmann, F. Bertoldo, S. Blügel, The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator, npj Computational Materials 7, Article number: 13 (2021), doi: 10.1038/s41524-020-00482-5

Software (The AiiDA-KKR plugin)
P. Rüßmann et al., JuDFTteam/aiida-kkr v1.1.10, Zenodo (2020), doi: 10.5281/zenodo.3663525

Software (The AiiDA-KKR plugin)
P. Rüßmann et al., JuDFTteam/aiida-kkr v1.1.10, Zenodo (2020)

Software (DFT code used in this publication)
The JuKKR code suite for density functional calculations (2021)

Software (Spin-dynamics code used in this publication)
GP Müller, et al., Spirit: Spin simulation software (2021)