fhi-vibes 1.0.5

Fritz Haber Institute Vibrational Simulations

FHI-vibes

Welcome to FHI-vibes, a python package for calculating, analyzing, and understanding the vibrational properties of solids from first principles. FHI-vibes is intended to seamlessly bridge between the harmonic approximation and fully anharmonic molecular dynamics simulations. To this end, FHI-vibes builds on several existing packages and interfaces them in a consistent and user-friendly fashion.

In the documentation and tutorials, knowledge of first-principles electronic-structure theory as well as proficiency with ab initio codes such as FHI-aims and high-performance computing are assumed. Additional experience with Python, the Atomic Simulation Environment (ASE), or Phonopy is helpful, but not needed.

FHI-vibes provides the following features:

• Geometry optimization via ASE,
• harmonic phonon calculations via Phonopy,
• molecular dynamics simulations in NVE, NVT, and NPT ensembles,
• harmonic sampling, and
• anharmonicity quantification.

Most of the functionality is high-throughput ready via fireworks.

A reference implementation of the ab initio Green Kubo method is available. However, we ask you to contact the developers before using this functionality as it requires extra instructions.

Overview

• Installation
• Tutorial
• Documentation
• Credits
• References

Changelog

v1.0.5

• bugfix

v1.0.4

• looser dependencies
• various bug fixes

v1.0.3

• update dependencies to allow phonopy versions up to 2.8

v1.0.2

• First official release after passing the JOSS review.
• Several additions to the documentation.

v1.0.0a10

• Enable conversion of trajectories to ase.io.Trajectory files for viewing with ASE (!37)
• Important fix for running NPT dynamics (!36)
• We have a changelog now!