Welcome!

We are happy to have you join us for the 4th annual BerkeleyGW Workshop here in the Bay Area! BerkeleyGW has a rapidly expanding user base and set of features, so we are excited to welcome you to the community of BerkeleyGW users. We hope you will find this workshop useful and engaging, and we welcome your feedback on how we can improve it to better explain the covered material or be more relevant to your research needs.

Registration:

Please register for the workshop here.

Account set up

You should first check that you have an account on Edison, either from before the workshop or that we set up for you specially for this workshop. Jack Deslippe can help if you have issues with your account.

Logging in

To log in to Edison use the following command:
ssh -X <username>@edison.nersc.gov

We recommend that you keep two ssh connections to Edison: one to run the interactive jobs, and another to read the instructions stored in the README files.

Environment setup

When you first log in to Edison, open the file ~/.bashrc.ext and add the following line (anywhere is fine):
module load berkeleygw/1.2

Then, log off and log in to Edison again. 
Note: if you are using another shell, like csh or zsh, edit ~/.cshrc.ext or ~/.zshrc.ext instead.

Scratch directory and interactive jobs

Please, run all your calculations in the scratch space in an interactive job. After you log in to Edison (and after you modified your ~/.bashrc.ext file) start an interactive job with the special bgw_interactive script, and go to the $SCRATCH directory:
bgw_interactive
cd $SCRATCH

We have a limited reservation on edison, so, please, do not start more than one interactive queue simultaneously with the bgw_interactive command!
Note: if you are logging in to Edison using your previous existing NERSC account, you won't be able to access the reservation, and you will need to manually start the interactive job with the command salloc -N 2 -p debug -t 00:30:00 (Edison) or salloc -N 2 -p debug -t 00:30:00 -C haswell (Cori).

Working with tutorial examples

All example files are stored in the $BGW_TUTORIAL directory. For each tutorial session, you will need to copy the files associated to each example into your own scratch space and then follow the corresponding instructions. For example, in the first hands-on session, you will copy the 1-silicon example files using the following commands:

# Start an interactive job and go to the scratch space and.
# ** Do not start more than one interactive job! **
module load berkeleygw/1.2
bgw_interactive
cd $SCRATCH


# List all examples available
ls $BGW_TUTORIAL

# Copy 1-silicon example to your directory
cp -R $BGW_TUTORIAL/1a-silicon .

# Go to your local folder and follow instructions
cd 1a-silicon
less README

Important: Always read the README files before running anything! They contain the required steps for the calculations and questions to make sure you understand the process to run a GW-BSE calculation.

Make sure you also take a look into the Resources pages for useful documents, and the FAQ for solutions of common problems.