Difference between revisions of "Methods"
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provides list of matching terminations of other materials | provides list of matching terminations of other materials | ||
| − | Special grain boundaries in perovskites <ref> B. M. Darinskiy, N. D. Efanova & D. S. Saiko (2020) Special grain boundaries in perovskite crystals, Ferroelectrics, 567:1, 13-19, | + | Special grain boundaries in perovskites <ref> B. M. Darinskiy, N. D. Efanova & D. S. Saiko (2020) Special grain boundaries in perovskite crystals, Ferroelectrics, 567:1, 13-19, https://doi.org/10.1080/00150193.2020.1791582 </ref> |
Tarjei Bondevik, Akihide Kuwabara, Ole Martin Løvvik, Machine learning sampling to determine rigid body translation <ref> Application of machine learning-based selective sampling to determine BaZrO3 grain boundary structures, Computational Materials Science, 164 (2019) 57-65. https://doi.org/10.1016/j.commatsci.2019.03.054 </ref> | Tarjei Bondevik, Akihide Kuwabara, Ole Martin Løvvik, Machine learning sampling to determine rigid body translation <ref> Application of machine learning-based selective sampling to determine BaZrO3 grain boundary structures, Computational Materials Science, 164 (2019) 57-65. https://doi.org/10.1016/j.commatsci.2019.03.054 </ref> | ||
Revision as of 13:34, 22 October 2021
Contents
Methods
VASP Wiki and Support Forum
The VASP manual contains information on all INCAR tags and tutorials and guides to several types of calculations (www.vasp.at/wiki/).
The VASP Support Forum (www.vasp.at/forum/) allows users to troubleshoot and discuss technical and scientific topics. The VASP developers are also active in answering questions.
Convergence and Efficiency
Convergence tests
How to and relevant examples.
Benchmark
VASP efficiency on Saga (number of nodes/cores)
Computational cost: atoms vs kpoints vs functional etc.
General calculations and relaxation
NELM, NSW
Systems
Supercells
Surfaces and slabs
Grain boundaries and interfaces
Typically modeled as Coincident Site Lattice (CSL) structures that are optimized by rigid body translation.
provides list of matching terminations of other materials
Special grain boundaries in perovskites [1]
Tarjei Bondevik, Akihide Kuwabara, Ole Martin Løvvik, Machine learning sampling to determine rigid body translation [2]
Disordered structures
Defect calculations
Defect configurations
Machine learning approach [3]
Phonon calculations
Nudged Elastic Band (NEB)
Polaron localization
Visualization of defect states
Bader charge analysis
FFT grid convergence?
Error messages
References
- ↑ B. M. Darinskiy, N. D. Efanova & D. S. Saiko (2020) Special grain boundaries in perovskite crystals, Ferroelectrics, 567:1, 13-19, https://doi.org/10.1080/00150193.2020.1791582
- ↑ Application of machine learning-based selective sampling to determine BaZrO3 grain boundary structures, Computational Materials Science, 164 (2019) 57-65. https://doi.org/10.1016/j.commatsci.2019.03.054
- ↑ Arrigoni, M., Madsen, G.K.H. Evolutionary computing and machine learning for discovering of low-energy defect configurations. npj Comput Mater 7, 71 (2021). https://doi.org/10.1038/s41524-021-00537-1
