Installation and Setup

Before using aiida-tbextraction, you will need to install it and set up the required codes in AiiDA. This section will guide you through this process.

Installation

First, you need to install AiiDA. If you haven’t done so already, please follow the instructions in the AiiDA documentation. Note that you need at least version 1.0 of AiiDA to run aiida-tbextraction.

Once AiiDA is set up, you can install the plugin with

python -m pip install aiida-tbextraction

where python should be the interpreter for which you installed AiiDA.

Setup

Next, we need to install and set up the codes that aiida-tbextraction uses. Specifically, you will need

• TBmodels

• bands-inspect

• symmetry-representation (only if you want to symmetrize the model)

• Wannier90

• Quantum ESPRESSO, or another DFT code (currently only QE is natively supported)

The packages tbmodels, bands-inspect and symmetry-representation are Python 3 codes. As such, you can install them with

python3 -m pip install tbmodels bands-inspect symmetry-representation

This will install the command-line tools tbmodels, bands-inspect and symmetry-repr. To add these codes to AiiDA, you can use the verdi code setup command. The absolute path to the command-line tools can be found with which, for example

which tbmodels

Make sure to add unset PYTHONPATH as a “prepend text” for the code. Otherwise, the PYTHONPATH used by AiiDA will interfere with these tools. Since the calls to these codes are relatively quick, it usually makes sense to install them on your local computer instead of a separate compute cluster.

For Wannier90 and the DFT code, you should follow the regular install instructions for compiling the code, and then set them up in AiiDA with verdi code setup.

Once you have these codes set up, you’re ready to create some tight-binding models!