作者:Janine George
### 作者邮箱:janine.george@uclouvain.be
### 首页:https://github.com/JaGeo/AtomicContributions
### 文档:None
### 下载链接
[![License](https://img.shields.io/badge/License-BSD%203--Clause-blue.svg)](https://github.com/JaGeo/AtomicContributions/blob/master/LICENSE) [![Zenodo](https://zenodo.org/badge/110969681.svg)](https://zenodo.org/badge/latestdoi/110969681) [![Build Status](https://travis-ci.org/JaGeo/AtomicContributions.svg?branch=master)](https://travis-ci.org/JaGeo/AtomicContributions)
AtomicContributions
This python package can visualize the contribution of each atom to the phonon modes at the Gamma point. To do so, you need Phonopy and VASP.
What to cite
Please cite the following: 1. J. George, R. Wang, U. Englert, R. Dronskowski, J. Chem. Phys. 2017, 147, 074112. 2. Janine George, & Richard Dronskowski (2018), AtomicContributions (Version 1.3). Zenodo. http://doi.org/10.5281/zenodo.2597239 (Bibtex).
Of course, also VASP and Phonopy.
Intallation
You can simply install this package via pip install AtomicContributions-JaGeo.
To use this package you need to install Phonopy correctly. Furthermore, numpy and matplotlib are required. Also, the python path should be exported correctly.
How to
Perform a phonon calculation with Phonopy and VASP (finite displacements or DFPT) (More information on this procedure)
Generate the FORCE_SETS or FORCE_CONSTANTS file
If neccessary calculate the BORN charges (More information on this procedure) and the BORN file
Download this repository, export the Python path correctly
Copy an example script, adapt the names of the files, the supercell size (the one you used for the phonon calculation!) and include the rotational matrix to arrive at the primitive cell if necessary.
Run the script
Result
Todo
Other functionalities
Include error handling. Not included so far. Thus, be careful.
Information about the Author
J. George (RWTH Aachen University)
PI during the development of the code: R. Dronskowski, RWTH Aachen University
Copy from pypi.org