Getting started with Quantum ESPRESSO (QE) in Galileo
To get started with Galileo, log into your account using Firefox or Chrome, and download our quantum-espresso example file from GitHub.
In this walkthrough, we’re going to adapt one of the examples from the QE tutorials page. Specifically, we’re going to look at example 7 from day 3 of the Ljubljana QE summer school. This example was created by Iurii Timrov and Oscar Baseggip. The full GitLab repository for the summer school can be found here.
Our quantum-espresso example folder contains the following files:
plot_spectrum_hyb.gp plot_spectrum_nohyb.gp
pw.methane.in
runqe.sh
turbo_davidson.methane.in
turbo_spectrum.methane.in
Dockerfile
We’ll run this folder in Galileo by dropping it into the Galilei station, and then we’ll take a look at what’s happening behind the scenes.
Let’s have a look at our files
First, we have a series of files to run our computations: pw.methane.in is an input file that conducts the SCF ground-state calculation, turbo_davidson.methane.in runs a Davidson calculation of our eigenvalues, and turbo_spectrum.methane.in completes a post-processing analysis of our spectrum.
We also have the files plot_spectrum_nohyb.gp and plot_spectrum_hyb.gp, which plot our spectrum using gnuplot with and without B3LYP pseudo-potential, respectively.
Finally, we have a shell script called runqe.sh that contains our QE commands and a Dockerfile that builds a Docker container with QE installed in a Linux environment.
When you log into Galileo, the first thing you’ll see is your Dashboard:

View of the Galileo Dashboard
To run the commands in runqe.sh, drag and drop the entire quantum-espresso folder you downloaded from our GitHub to the station Galilei at the top of the Dashboard:

Drag and drop the quantum-espresso folder to the Galilei station
After you drag and drop the quantum-espresso folder to the Galilei station in Galileo, you’ll be able to see the job running in the Your Recent Jobs panel:

The job runs quickly in Galileo – try running it locally and comparing
When the example job completes, hit the Download button under Action to download the results:
The results folder will be downloaded as a .zip that contains an output.log file returning the results of the analysis and a folder called filesys where plots and other files created by the analysis are stored.

The Downloaded .zip file contains a folder called filesys and a file called output.log
Let’s take a look at the top of the output.log file first, which returns the results of the analyses.

Summary of the results of our analyse
Next, if we look in the filesys folder, we can see the plots we made:
Calculation of Absorption Spectra of Methane