Welcome to AbINS Tutorials!

This site collects some tutorials for advanced users of the AbINS programs for simulation of inelastic neutron scattering phonon spectra.

The code is available from https://github.com/pace-neutrons/abins-tutorials : the “source” folder contains this documentation, while the other folders contain demonstration programs and some reference data.

The demonstration programs are designed to be somewhat useful interactively: try running them with the “--help” option (e.g. mlip_phonopy/mlip_phonopy.py --help) to see available options. You should be able to point them at your own structure files and have them do something useful — but the more important goal is to demonstrate principles and code idioms highlighted in the tutorials.

Other documentation

The basic documentation for the AbINS algorithms is found on the Mantid website:

• Abins Algorithm

• Abins2D Algorithm

with some further details in the “concepts” section

• Structure factor calculation method

• Development notes

• Fast approximate broadening algorithm

The academic reference for AbINS is the research paper in Physica B. [1]

[1]

K. Dymkowski et al. (2018) “AbINS: The modern software for INS interpretation” Physica B: Cond. Matter 551 443-448

Contents:

• Environment setup
• Using a pre-trained MLIP with Phonopy
  • Step 0: setting up the machine-learned interatomic potential (MLIP)
  • Step 1: geometry optimisation
  • Step 2: finite displacements
  • Step 3: force calculations
  • Step 4: constructing force constants
  • Step 5: INS simulation with Abins Python interface