Quantum Espresso

Quantum ESPRESSO 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 & Restrictions.

Quantum ESPRESSO is open source and available without restriction.  We recommend that Owens be used.

The following versions are available on OSC systems:

Version Oakley ruby owens
5.0.3 X    
5.2.1 X* X* X*
6.1     X
*: Default Version
5.2.1 version on Oakley and 6.1 on Owens include the WEST package.

Usage

Set-up

You can configure your environment for the usage of Quantum ESPRESSO by running the following command:

module load espresso

Batch Usage

Sample batch scripts and input files are available here:

~srb/workshops/compchem/espresso/

Further Reading

See Also

Supercomputer: 
Service: