A phonon irreducible representations calculator (arXiv2201.11350).
One need install both Python and Mathematica.
First you should install python3 and phonopy. e.g. install anaconda or miniconda, and run
conda install -c conda-forge phonopy
in the anaconda(miniconda) prompt.
To interface with Mathematica one need also install pyzmq by
pip install pyzmq
According to the test, PhonoIrep cannot work in Matnematica 12.0, Therefore I recommended to run PhonoIrep in Mathematica 12.2 or 12.3.
Copy the SpaceGroupIrep direcory and PhononIrep.wl into any of the Mathematica $Path direcory.
That all for installation.
You can open a Mathematica notebook, save it in the directory where you do your phonopy calculations, and run
path = "D:\\Anaconda3"
SetEnvironment["PATH" -> Environment["PATH"] <> ";" <> path <> "\\Library\\bin"];
RegisterExternalEvaluator["Python", path <> "\\python.exe"];
Needs["PhononIrep`"]
to import PhononIrep. Here, you need to modify the path to the Python installation direcory. For Linux and Mac OS python.exe should be modfied by python, and run
calcPhononIrep["supercell" -> {2, 2, 1},
"unitcell" -> NotebookDirectory[] <> "POSCAR-unitcell",
"force" -> NotebookDirectory[] <> "FORCE_CONSTANTS",
"kset" -> {{0,0,0}},
"showRep" -> True
]
to calculate the irreducible representations of Gamma point for input structure.
v1.00b 2022/06/17
- Add an example for diamond.
v1.01 2022/11/08
- Automatically identify BZ type.
- Support SpaceGroupIrep v1.2.3