This is a case study, from end-to-end, of a collaboration running calculations to understand the behaviour of the mineral Åkermanite under pressure.

The approach we are taking is to use quantum mechanical calculations to study the way that the atomic structure changes under pressure. The specific code we are using is CASTEP, and we will describe the details within the community wiki. Computations will be carried out using CamGrid, which is the University of Cambridge campus grid based on Condor.

This community will begin with the basic idea and background material, and will iterate towards an understanding of the behaviour of the mineral and the eventual manuscript that will be submitted to a scientific journal.

ab initio, Åkermanite, CASTEP, collaboration, electronic structure, equation of state, high pressure