Advanced Tutorial

Overview

Calculations probing more intricate properties often require additional computational resources. In this tutorial, we will again compute a band structure, but this time, we will do it for a magnetic system, namely bulk nickel. As such, will set up our environment to submit to a remote machine capable of handling the calculation.

Start

Goal

To submit a band structure calculation for magnetic nickel on a remote machine.

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

Note

For brevity, we did not include images for steps 1-3. Please refer to the basic tutorial for visual aid.

Step 1: Select a structure

Select Nickel (hcp) from the From examples tab and click Confirm.

Step 2: Configure the workflow

Select Full geometry to relax the structure. As we are looking at magnetic nickel, we also want to turn on Magnetism. Go ahead and do so now.

Select both Band structure and Projected density of states as the properties of interest.

For the protocol, select fast to quickly produce results, or, if you have enough resources, you can select the precise protocol for increased accuracy.

Click Confirm to proceed.

Step 3 - Choose computational resources

As mentioned above, our calculation will require more computational resources than the basic tutorial. As such, we will take a brief detour through the relevant How-To section to configure the environment with a remote machine. When you’re done, click Submit to submit the calculation.

Step 4: Check the status and results

Again, while the calculation is running, you can monitor its status as shown in the basic tutorial. You can view the results once the calculation is finished.

Summary

In this tutorial, you learned how to submit a band structure calculation on a remote machine using the Quantum ESPRESSO app.