Tutorial

This tutorial serves as a hands-on introduction to hiPhive and provides an overview of its key features. Various topics topics are described in the advanced topics section.

Additional fully fleshed out examples can be found in the hiphive-examples repository.

The scripts and database that are required for this tutorial can be downloaded as a single zip archive. These scripts will be compatible with the latest stable release. If you want to download the scripst from the development version download this archive instead.

Contents

• Preparation of reference data
  • General preparations
  • Structure generation
  • Source code
• Force constant potential construction
  • General preparations
  • Preparation of cluster space
  • Compilation of structure container
  • Training of parameters
  • Set up force constant potential
  • Source code
• Thermal properties in the harmonic approximation
  • Preparations
  • Harmonic analysis
  • Source code
• Phonon lifetimes
  • Preparations
  • Lifetimes
  • Source code
• Molecular dynamics simulations
  • Preparations
  • MD simulations
  • Source code