Getting started with Quantum Espresso in Galileo
To get started with Galileo, log into your account using Firefox or Chrome.
Understanding the user interface and cloning a Mission
When you log into Galileo, the first thing you’ll see is your Dashboard:
To run the Quantum Espresso example, start by navigating to the Missions tab using the side menu. Clone the Quantum Espresso example Mission from the Explore Missions tab. Use the filter to search for the mission by name and click “Apply”.
Once you have found the correct Mission, click “View Mission”.
To clone the public Mission to your account, click the “Clone” button in the upper right corner of the interface. Choose between creating a public or private clone and also choose which Cargo Bay to use.
You will now see a cloned copy of the Mission in your Missions.
Let’s take 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.
