Crystal symmetry in ASE and spglib
Adam J. Jackson
Learning objectives
In this tutorial you will explore the crystal symmetry features of ASE, and some capabilities of the external library spglib. This will involve
- generating high-symmetry systems from input data, and
- analysing the symmetry of existing structures.
Overview
The tutorial is primarily self-guided, and provided as a jupyter notebook. Other tutorials at the workshop will also make use of jupyter, and a few tips will be included for working in this environment.
This session is intended to be self-guided with a gentle pace in order to allow some room for questions and troubleshooting.
Prerequisites
Required
You need a laptop with a working Python3 environment and recent versions of ASE and spglib. Both can be installed with pip:
pip3 install --user ase spglib
It is also expected that attendees will have access to some structure data relevant to their own research interests.
Recommended
In order to interact with the notebook file you will need a working Jupyter Notebook or Jupyter Lab installation.
If this is broken or unavailable then it is also possible to follow through the notebook using a web browser and an interactive python terminal: IPython is strongly recommended.
References
-
Spglib: a software library for crystal symmetry search
Atsushi Togo, Isao Tanaka
arXiv:1808.01590 -
The atomic simulation environment – a Python library for working with atoms
Ask Hjorth Larsen et al
J. Phys. Condens. Matter 29 273002 (2017)