hiPhive module

This project introduces a set of codes for computing and analyzing high order force constants

The core technology behind this framework is based on a graph-like representation of data, based on hiPhive implementation.

This technology is suitable for different applications: from vibrational stability to thermal conductivity.

Features

• Generating distorted structures from some reference POSCAR.
• Generating correponding force constants after energy calculations (following phonopy distribution of folders and files).
• Computing phonon lifetimes.
• Comparing with harmonic analysis.
• Analyzing convergence of clusters.
• Analyzing convergence with data points.

Please be aware that the code is under active development, bug reports are welcomed in the GitHub issues!

Installation

To download the repository and install the dependencies:

git clone https://github.com/CibranLopez/hiPhive.git
cd hiPhive
pip3 install -r requirements.txt

Execution

An user-friendly jupyter notebook has been developed, which can be run locally with common dependencies. It generates all necesserary folders and explanative files.

Authors

This project is being developed by:

• Cibrán López Álvarez

Contact, questions and contributing

If you have questions, please don't hesitate to reach out at: [email protected]