Title

Category: Science Apps-Electron Structure

Description

Quantum-ESPRESSO (opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization) is a suite for electronic structure and materials modeling using Density Functional Theory, plane waves, and pseudopotentials.

Quantum-ESPRESSO contains the following packages:

Use

To set up the environment to use Quantum-ESPRESSO, load the module using module load q-espresso. You will need to copy the executable to your lustre workspace and then do runs there. The path to the installation directory of Quantum-Espresso is set in $Q_ESPRESSO_DIR.

Sample inputs can be found in $Q_ESPRESSO_DIR/examples.

  module load q-espresso
  which executable
Then copy the exectuable using the full path to Lustre workspace.

Support

This package has the following support level : Supported

Available Versions

Version Available Builds
pgi gnu pathscale Other
4.1.1
?
4.0
v
v