Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP
BSD-3-CLAUSE License
This python package can calculate infrared intensities based on the dipole approximation. To do so, you need VASP
and Phonopy
.
It is based on the following two publications:
P. Giannozzi, S. Baroni, J. Chem. Phys., 1994, 100, 8537.
D. Karhánek, T. Bučko, J. Hafner, J. Phys.: Condens. Matter., 2010, 22, 265006.
They should be cited if you use the program.
Moreover, the following should be cited:
A. Görne, J. George, J. van Leusen, R. Dronskowski, Inorganics, 2017, 5, 10.
Janine George, & Richard Dronskowski. (2019, June 7). JaGeo/IR: IR (Version 1.0.4). Zenodo. http://doi.org/10.5281/zenodo.3241592 (Bibtex).
Of course, also VASP
and Phonopy
.
This package can be installed with pip install IR-JaGeo
.
Alternative Installation:
To use this package you need to install Phonopy
correctly. Furthermore, numpy
and matplotlib
are required. Also, the python path should be exported correctly.
FORCE_SETS
or FORCE_CONSTANTS
fileBORN
file)