Abins q-point convergence

A workflow to examine q-point convergence of simulated INS spectra using AbINS

Introduction

This workflow calls the Abins algorithm in Mantid to compute a simulated inelastic neutron scattering (INS) spectrum. A real-space "cutoff" parameter is adjusted to examine convergence over a series of q-point meshes which form balanced Monkorst-Pack grids. The implementation is essentially the same as kgrid

Limitations

• This method only applies when force-constant data is available (i.e. using the FORCECONSTANTS mode of Abins). If only the q-points and frequencies are available, we don't have a convenient tool to interpolate them.
• Mantid 6.10 is not built for ARM-based Mac; it should be possible to do something clever with a Rosetta/x86 conda environment, but this is not tested

Installation

To use this workflow, you need access to Conda (or Mamba) and Snakemake. For example, IDAaaS users should be able to create a suitable environment from a terminal with

mamba create -n snakemake -c bioconda -c conda-forge snakemake python=3.12

and activate it with

mamba activate snakemake

Running the workflow

Input files are configured in config/config.yaml. This workflow includes sample data for Si computed with CASTEP; to use your own data and modify other workflow parameters, either edit the config.yaml and run

snakemake -c 1 --sdm conda

or create a modified copy of config.yaml and point to it with

snakemake -c 1 --sdm conda --config /path/to/my/config.yaml