aiidalab-qe-wannier90 0.1.6

Web GUI for Quantum ESPRESSO and Wannier90 calculations in AiiDA.

aiidalab-qe-wannier90

A plugin for running Wannier calculations inside the AiiDAlab Quantum ESPRESSO App.

Features

• Band structure comparison with DFT bands.
• With predefined protocols (fast, balanced, stringent)
• Optional real-space Wannier functions (3D visualization) with the atomic structure.

Usage

Run Wannier calculations via the AiiDAlab QE App GUI.

Compile Wanntier90

This plugin requires the Wannier90 code from the latest source code from the Wannier90 GitHub repository.

To compile Wannier90, follow the instructions below:

git clone https://github.com/wannier-developers/wannier90.git
cd wannier90
sudo apt update
sudo apt install gfortran libblas-dev liblapack-dev
cp config/make.inc.gfort make.inc
make wannier

validate the installation by running the following command:

./wannier90.x -h

Isosurface

I used PythonJob to calculate the isosurface of the wannier function, and save the mesh data as AiiDA output node, then visualize the isosurface using the weas-widget. This avoids the need to download and save the large density file.

Set up PythonJob code

To setup the python code for isosurface calculation, you need to install the following packages in the Python environment:

cloudpickle
scikit-image
ase

Then one can use verdi command create the pythonjob code. Here is an example configuration file to setup the pythonjob code:

---
label: python3
description: python3.9.10 at Merlin 7
default_calc_job_plugin: pythonjob.pythonjob
filepath_executable: /opt/psi/Programming/Python/3.9.10/bin/python
prepend_text: |
    module purge
    module load Python/3.9.10
append_text: ''

Run the fowlling command to create the pythonjob code in your AiiDA profile:

verdi code create core.code.installed --config pythonjob-code.yaml