quantumESPRESSO

Version:: 7.3.1, 7.5
Category:: chem
Cluster:: Vali

Author / Distributor

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

Documentation

Available executables:
  pw.x         - Self-consistent field (SCF) calculations
  cp.x         - Car-Parrinello molecular dynamics
  ph.x         - Phonon calculations
  neb.x        - Nudged elastic band method
  dos.x        - Density of states
  projwfc.x    - Projected wavefunctions
  pp.x         - Post-processing

Get command-line help:
  $ pw.x -h
  $ ph.x -h

Input file formats and theory:
  https://www.quantum-espresso.org/Doc/INPUT_PW.html
  https://www.quantum-espresso.org/Doc/INPUT_PH.html

Examples/Usage

List available modules:
```
$ module avail quantumESPRESSO
```

Load the quantumESPRESSO module:

$ module load chem/QuantumESPRESSO/7.3.1-foss-2023a

Check the loaded modules:
```
$ module list
```

Unload the quantumESPRESSO module:

$ module unload chem/QuantumESPRESSO/7.3.1-foss-2023a

Installation

Source code is obtained from quantumESPRESSO