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