Description
Quantum ESPRESSO is an integrated suite of computer codes
for electronic-structure calculations and materials modeling at the nanoscale.
It is based on density-functional theory, plane waves, and pseudopotentials
(both norm-conserving and ultrasoft).
Local support is not available. For detailed documentation and tutorials, visit the QuantumEspresso
website. QuantumEspresso (QE) has a large and active community of users; to search or join the mailing list see the instructions here.
Software Category: chem
Available Versions
We built versions of QE incorporating the most popular optional packages. To find the available versions and learn how to load them, run:
module spider quantumespresso
The output of the command shows the available QuantumEspresso module versions.
For detailed information about a particular QuantumEspresso
module, including how to load the module, run the module spider
command with the module’s full version label. For example:
module spider quantumespresso/5.4.0
Module | Version | Module Load Command |
---|---|---|
quantumespresso | 5.4.0 | module load intel/18.0 intelmpi/18.0 quantumespresso/5.4.0 |
quantumespresso | 6.1 | module load intel/18.0 intelmpi/18.0 quantumespresso/6.1 |
quantumespresso | 6.3 | module load intel/18.0 intelmpi/18.0 quantumespresso/6.3 |
quantumespresso | 6.4.1 | module load intel/18.0 intelmpi/18.0 quantumespresso/6.4.1 |
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.
Example 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 purge
module load intel/18.0
module load intelmpi/18.0
module load quantumespresso/6.4.1
srun pw.x -in nano.in