Quantum Espresso

Overview

Quantum Espresso is a suite of programs for electronic structure and materials calculations.  It is based on density-functional theory (DFT), plane waves, and pseudopotentials.

Local support is not available.  Documentation and tutorials are available at its Website.   It has a large and active community of users; to search or join the mailing list see the instructions here.

QE on Rivanna

ARCS builds a version of quantum espresso incorporating the most popular optional packages.  To find the available versions and how to load them, run

module spider quantumespresso

This will return a result such as

     Versions:
        quantumespresso/5.4.0
        quantumespresso/6.1

  For detailed information about a specific "quantumespresso" module (including how to load the modules) use the module's full name.
  For example:

     $ module spider quantumespresso/5.4.0

Running this command provides information about the software and shows instructions.  Modules whose numbers begin with a period (e.g. ifort/.16.0) need not be loaded explicitly, so to load QE 5.4.0 the following commands are required:

module load intel/16.0
module load intelmpi/16.0
module load quantumespresso/5.4.0   

Users may build their own versions of QE if they wish to use a different compiler+MPI combination, or to choose individual optional packages.  Instructions are available at the installation FAQ.

Sample SLURM script

To run the system version of QE, a script similar to the following can be used.  QE has many options so only the most basic is shown.

#!/bin/bash
#SBATCH --account my_acct
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=16
#SBATCH --time=3-00:00:00
#SBATCH --output=nano.out
#SBATCH --partition=parallel

module load intel/16.0
module load intelmpi/16.0
module load quantumespresso/5.4.0

srun pw.x -in nano.in