User tools

  • Input data can be prepared using the graphical user interface PWGui, by Anton Kokalj
  • An alternative graphical user interface running on WIndows: Burai, by Satomichi Nishihara
  • Visualization of the results can be obtained using XCrySDen
  • An experimental web-based interface is available at NERSC: see the presentation video, contact the authors if interested in trying it
  • Other visualization software that can produce input data or read output data for Quantum ESPRESSO:
  • Quantum ESPRESSO plug-ins (i.e. software that add functionalities by modifying QE code):
    • PLUMED: Meta-Dynamics
    • Environ: self-consistent continuum solvation model
  • External software using Quantum ESPRESSO code:
    • thermo_pw: Elastic constants, Vibrational properties in the Quasi-Harmonic Approximation
    • QE-GIPAW: EPR and NMR chemical shifts
    • WEST: Electronic excitations with Many-Body Perturbation Theory
    • GWL: Electronic excitations with Many-Body Perturbation Theory
    • EPW: Calculation of electron-phonon interactions coefficients
  • External software that can either use QE as a quantum engine, or use QE output data for further processing
    • AiiDA: Automated Interactive Infrastructure and Database for Computational Science
    • YAMBO: Electronic excitations with Many-Body Perturbation Theory
    • WanT: Coherent Transport from Maximally Localized Wannier Functions
    • WANNIER90: Maximally-localized Wannier functions and transport properties
    • BerkeleyGW: Many-Body Perturbation Theory
    • QMCPACK: Quantum Monte Carlo calculations
    • ElaStic: Elastic Constants
    • XtalOpt: Evolutionary/Genetic Algorithm (no longer maintained)
    • USPEX: Evolutionary/Genetic Algorithm
    • PHON: Phonon calculation using the Frozen-Phonon approach
    • phononpy: Phonon calculation using the Frozen-Phonon approach
    • CALYPSO: Crystal structure prediction via Particle Swarm Optimization
    • NanoTCAD ViDES: Simulation of nanostructured devices
    • BoltzTraP: Calculation of transport properties
    • AMULET: Dynamical Mean Field Theory calculations
    • PYXAID: non-adiabatic Molecular Dynamics
  • Other QE resources found in external sites:

(Last updated July 8, 2016)