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

Philipp Rüßmann1*, Jordi Ribas Sobreviela1,2, Moritz Sallermann1,3, Markus Hoffmann1, Florian Rhiem4, Stefan Blügel1

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

* Corresponding authors emails: p.ruessmann@fz-juelich.de
DOI10.24435/materialscloud:9s-tx [version v1]

Publication date: Dec 01, 2021

How to cite this record

Philipp Rüßmann, Jordi Ribas Sobreviela, Moritz Sallermann, Markus Hoffmann, Florian Rhiem, Stefan Blügel, The AiiDA-Spirit plugin for automated spin-dynamics simulations and multi-scale modelling based on first-principles calculations, Materials Cloud Archive 2021.203 (2021), doi: 10.24435/materialscloud:9s-tx.

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.

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Files

File name Size Description
README.md
MD5md5:517038b1ca8909c3a1d9db41fb06becf
1.8 KiB Description of this dataset
requirements.txt
MD5md5:12e38feb8503803471b4ddb45cb32b4f
4.4 KiB Python environment used in this work
1-LLG-skyrmions.ipynb
MD5md5:c70e33c21fc819412ec23aae2e9ca0dc
20.0 KiB jupyter notebook for data generation and analysis of LLG calculations
2-MonteCarlo.ipynb
MD5md5:08ad8117d1f6a913c6271e50d558d606
12.5 KiB jupyter notebook for data generation and analysis of Monte Carlo simulations
3-gamma-Fe.ipynb
MD5md5:f9fdf063293d353b1ab0028976b05df3
47.2 KiB jupyter notebook for data generation and analysis of multi-scale modelling (DFT+LLG) simulations of gamma-Fe
util1.py
MD5md5:5eea276e7fbb591df7925e149028f505
6.0 KiB utilities used in 1-LLG-skyrmions.ipynb
util3.py
MD5md5:8f0f1cf68c2ac338b040159ba7ca5369
10.9 KiB utilities used in 3-gamma-Fe.ipynb
cpa_jijs.py
MD5md5:728eb9eff8ed19f628078b9b34a79e0b
24.0 KiB utilities for parsing and postprocessing of Jij output from AiiDA-KKR
LLG_toy_model.aiida
MD5md5:7453e44885645127c3d985413562ade0
Open this AiiDA archive on renkulab.io (https://renkulab.io/)
1.2 GiB AiiDA export file for the data generated in 1-LLG-skyrmions.ipynb
MC_toy_model.aiida
MD5md5:51078a18e7e004992e027f1c7302c0e2
Open this AiiDA archive on renkulab.io (https://renkulab.io/)
105.4 KiB AiiDA export file for the data generated in 2-MonteCarlo.ipynb
gamma_Fe.aiida
MD5md5:036f6ac9498578af1bf2a7364578562d
Open this AiiDA archive on renkulab.io (https://renkulab.io/)
1.1 GiB AiiDA export file for the data generated in 3-gamma-Fe.ipynb

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Preprint (Preprint where the method and the data of this publication is discussed)
Journal reference (Paper where the AiiDA-KKR plugin is introduced)
Software (The AiiDA-KKR plugin)
Software (DFT code used in this publication)
Software (Spin-dynamics code used in this publication)

Keywords

density-functional theory spin-dynamics Landau-Lifshitz-Gilbert equation LLG Monte Carlo skyrmion

Version history:

2021.203 (version v1) [This version] Dec 01, 2021 DOI10.24435/materialscloud:9s-tx