PhononIrep

A phonon irreducible representations calculator (arXiv2201.11350).

Installation

One need install both Python and Mathematica.

Configure Python

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 

Configure Mathematica

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.

Run PhononIrep

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.

Release Notes

v1.00b 2022/06/17

• Add an example for diamond.

v1.01 2022/11/08

• Automatically identify BZ type.
• Support SpaceGroupIrep v1.2.3