Quantum Espresso - SMITH

This recipe shows how to install quantum espresso on the smith cluster.

Installation procedure

Setup installation directory

# Create installation directory 
mkdir -p $HOME/apps/qe && cd $HOME/apps/qe

Download the installation file

We download the installation file from the Quantum Espresso repository. As of the moment of writing, the latest version is qe-7.2.

# Download and extract the installation file
wget -c https://gitlab.com/QEF/q-e/-/archive/qe-7.2/q-e-qe-7.2.tar.gz
tar zxvf q-e-qe-7.2.tar.gz
cd q-e-qe-7.2

Load the required modules

Intel compiler, MPI and MKL are already installed on the cluster. We just need to load the corresponding modules.

# Load version 2020.2.254
module load intel/2020.2.254 intelmpi/2020.2.254

Configure and install

We just need to setup the scalapack settings with configure. Here we compile only the pwall since we are not interested in the other executables.

./configure --with-scalapack=intel
make -j8 pwall

The executable files should be in the bin directory.

$HOME/apps/qe/q-e-qe-7.2/bin

Finalize PATH

We need to add the executables to the environment PATH variable. We can do this by adding the following line to the .bashrc file.

# Export the path to the executables
export PATH=$HOME/apps/qe/q-e-qe-7.2/bin:$PATH

Get the pseudopotentials

There are many pseudopotentials available for Quantum Espresso. We will use the ones from the GBRV library. We can download the pseudopotentials with the following commands:

cd $HOME/apps/qe
mkdir -p pseudo && cd pseudo
wget https://www.physics.rutgers.edu/gbrv/all_pbe_UPF_v1.5.tar.gz
mkdir -p gbrv_pbe && tar zxvf all_pbe_UPF_v1.5.tar.gz -C gbrv_pbe

Path to the pseudopotentials is:

$HOME/apps/qe/pseudo/gbrv_pbe