BerkeleyGW tutorial, Benasque 2022

NOTE: This tutorial page is set up for the Benasque TDDFT school 2022.

Your instructors: David Strubbe and Rafael Del Grande, Department of Physics, University of California, Merced.

Interacting with Cori

For this tutorial, since some of the calculations will be excessively time-consuming or taxing for a laptop, we will use the Cori supercomputer, at the National Energy Research Scientific Computing (NERSC) center in Berkeley, California, which has graciously provided us with temporary accounts and queue access. There are a few key things you need to know about how to interact with the machine:

Documentation and resources


Environment setup: The first time you log in, execute these lines which will help you see color-coding for what is a link, executable, or directory:
echo 'alias ls="ls --color"' >> ~/.bashrc.ext
. ~/.bashrc
Then, log off and log in to Cori again. Each time you log in, and in any new terminal window you open, you should do this:
module load /project/projectdirs/mp149/Benasque2022/benasque-tutorial
# Go to the scratch directory, where all runs should happen.
Please, run all your calculations in the scratch space in an interactive job. We have a limited reservation on Cori, so, please, do not start more than one interactive queue simultaneously with the benasque_interactive command! To begin with the examples,
# List all examples available
ls /project/projectdirs/mp149/Benasque2022
# Copy 1-benzene example to your directory
cp -R /project/projectdirs/mp149/Benasque2022/1-benzene .
# Go to your local folder and follow instructions
cd 1-benzene
Note that the example folders are large, so don't be surprised if the copying takes a little while. Click on each file to read it, before proceeding. These files contain the required steps for the calculations and questions to make sure you understand the process to run a GW-BSE calculation.

Recommended order to do tutorials

  1. 1-benzene, GW and Bethe-Salpeter, starting from Octopus -- using version 9.2 due to some issues to be resolved with 12.1 for these calculations
  2. 2-silicon, Bethe-Salpeter, starting from Quantum ESPRESSO
  3. LiCl, exciton visualization with PlotXct (download here or from Cori, unpack the archive with tar xvzf xct_LiCl.xsf, and follow README)


Test your knowledge with a quiz! (Inspired by Kieron Burke's famous DFT quiz.)

For historical interest

2018 version.