Title
Category: 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:
- Plane-Wave/Self-Consistent-Field: Called using
pw.x
, this package can calculate:
- ground-state energy and one-electron (Kohn-Sham) orbitals
- atomic forces, stresses, and structural optimization
- molecular dynamics on the ground-state Born-Oppenheimer surface, also with variable-cell
- Nudged Elastic Band (NEB) and Fourier String Method Dynamics (SMD) for energy barriers and reaction paths
- phonon frequencies and eigenvectors at a generic wave vector, using Density-Functional Perturbation Theory
- effective charges and dielectric tensors
- electron-phonon interaction coefficients for metals
- interatomic force constants in real space
- third-order anharmonic phonon lifetimes
- Infrared and Raman (nonresonant) cross section
- macroscopic polarization and finite electric fields via Berry Phase
- Car Parrinello: Called using
cp.x
, this package can calculate:
- Car-Parrinello molecular dynamics simulation (neutral and charged cases)
- Geometry optimization by damped dynamics
- Constant-temperature simulation with Nosè thermostats (including Nosè-Hoover chains for each atom)
- Variable-cell (Parrinello-Rahman) dynamics
- Nudged Elastic Band (NEB) for energy barriers and reaction path
- Dynamics with Wannier functions and under finite electric fields
Use
To set up the environment to use Quantum-ESPRESSO, load the module using module load q-espresso
.
Sample inputs can be found in $Q_ESPRESSO_DIR/examples
code
code
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Support
This package has the following support level : Supported
Available Versions
Version |
Available Builds |
pgi |
pathscale |
gnu |
Other |
4.0 |
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