Quantum ESPRESSO (QE) is a program package for ab-initio molecular dynamics (MD) simulations and electronic structure calculations. It is based on density-functional theory, plane waves, and pseudopotentials.
Availability and Restrictions
Versions
The following versions are available on OSC systems:
| Version | Pitzer | Cardinal | Note |
|---|---|---|---|
| 6.3 | X | ||
| 6.5 | X* | ||
| 6.7 | X | thermo_pw 1.5 available | |
| 7.3 | X | ||
| 7.3.1 | X | quantum-espresso on Cardinal |
You can use module spider espresso to view available modules on Pitzer; on Cardinal use module spider quantum-espresso; the module name used in the examples below is espresso, but substitute quantum-espresso on Cardinal. To select a particular software version, use module load espresso/version. For example, use module load espresso/7.3 to load Quantum Espresso version 7.3; and after loading use module help espresso/7.3 to view details, such as, installed packages and compiler prerequisites; some versions require specific prerequisite modules, and such details may be obtained with the command module spider espresso/version. Feel free to contact OSC Help if you need other versions for your work.
Access
Quantum ESPRESSO is open source and available to all OSC users. If you have any questions, please contact OSC Help.
Publisher/Vendor/Repository and License Type
http://www.quantum-espresso.org, Open source
Usage
Set-up
You can configure your environment for the usage of Quantum ESPRESSO by running the following command:
module load espresso
In the case of multiple compiled versions load the appropriate compiler first, e.g., on Pitzer to select the most recently compiled QE 6.7 version use the following commands:
module load intel/19.0.5 module load espresso/6.7
Batch Usage
Sample batch scripts and input files are available here:
~srb/workshops/compchem/espresso/
