Wannier calculation inside AiiDAlab#

Overview#

This tutorial will guide you through the process of setting up and running an Wannier calculation for GaAs.

Steps#

Step 1 Select a structure#

For this tutorial task, please use the From Examples tab, and select the Gallium arsenide structure.

Click the Confirm button to proceed.

Step 2 Configure workflow#

In the Basic Settings tab, set the following parameters:

  • In the Structure relaxation section, select Structure as is.

  • In the Step 2.1: select properties section, select Wannier90

Then go to the Step 2.2 Wannier90 tab and select Compute real-space Wannier functions.

Click the Confirm button to proceed.

Step 3 Choose computational resources#

We can use the default code.

Then, click the Submit button.

Step 4 Check the status and results#

The job may take 10~30 minutes to finish.

Here, we compare the Wannier-interpolated bands with the full DFT bands calculation.

_images/bands.png

Here, we show the real-space Wannier functions for the GaAs system.

_images/wf.png

Congratulations, you have finished this tutorial!

Questions#

If you have any questions, please, do not hesitate to ask on the AiiDA discourse forum: https://aiida.discourse.group/.