How to calculate Bader charge in QEApp

Overview

This tutorial will guide you through the process of setting up and running Bader charge in QEApp calculation for LiCoO₂.

Steps

To start, go ahead and launch the app, then follow the steps below.

Step 1 Select a structure

For this tutorial task, please use the From Examples tab, and select the LiCoO₂ structure.

Click the Confirm button to proceed.

Step 2 Configure workflow

In the Structure optimization section, select Structure as is.

In the Step 2.1, select Bader charge analysis

In the Step 2.2, Basic Settings tab, set the following parameters:

Set Protocol to Fast

Click the Confirm button to proceed.

Step 3 Choose computational resources

In this small system, we can use the default localhost computer to run the calculation.

Tip

For large system, we need the high-performance computer to run Bader charge calculation. Please read the relevant How-To section to setup code on a remote machine.

Set the number of CPUs/nodde to 4.

Then, click the Submit button.

Step 4 Check the status and results

The job may take 2~4 minutes to finish.

While the calculation is running, you can monitor its status as shown in the basic tutorial. When the job is finished, you can view result spectra in the Bader Charge tab.

Tip

If the Bader Charge tab is now shown when the jobs is finished. Click the QeAppWorkChain<pk> item on top of the nodetree to refresh the step.

Here is the result of the calculation. It includes: - the Bader charge data for the structure - the Structure viewer

Click on the row above to highlight the specific atom whose Bader charge is being calculated.

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/.