hiPhive Wrapper by NML

hiPhive Wrapper by NML is a python script designed to facilitate the use of hiPhive python library with VASP.

Installation

Use the package manager pip to install hiPhive.

pip install pymatgen hiPhive

Usage

Pre-processing:

hiPhive_wrapper_NML.py -m pre -n 10 -r mc -a 0.2

Post-processing:

hiPhive_wrapper_NML.py -m post -n 10 -f rfe -c 7.0 5.0 3.0 -t 0.8 

Contributing

Pull requests are welcome. For major changes, please open an issue first to discuss what you would like to change.

Credits

When using hiphive and hiPhive wrapper in your research please cite the following papers:

Fredrik Eriksson, Erik Fransson, and Paul Erhart
The Hiphive Package for the Extraction of High‐Order Force Constants by Machine Learning
Adv. Theory. Sim., 1800184 (2019)
doi: 10.1002/adts.201800184

Jose J. Plata, Victor Posligua, Antonio M. Marquez, Javier Fdez Sanz, Ricardo Grau-Crespo
Charting the Lattice Thermal Conductivities of I–III–VI2 Chalcopyrite Semiconductors
Chem. Mater. 34, 2833-2841 (2022)
doi: https://doi.org/10.1021/acs.chemmater.2c00336

License

GNU