auxiliary software

  • Materials Cloud tools:
    • Quantum ESPRESSOinput generator and visualizer
    • k-point path generator
    • phonon visualizer
  • Input data can be prepared using the graphical user interfacePWGui, by Anton Kokalj
  • An alternative graphical user interface (also for WIndows and Mac):BURAIby Satomichi Nishihara (Version 1.3available here)
  • Visualization of the results can be obtained usingXCrySDen
  • Other visualization software that can produce input data or read output data forQuantum ESPRESSO:
  • Quantum ESPRESSOplug-ins (i.e. software that add functionalities by modifying QE code):
    • PLUMED: Meta-Dynamics
    • Environ: self-consistent continuum solvation model
  • Externally distributed software usingQuantum ESPRESSOcode:
    • 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
    • KGEC: Kubo–Greenwood Electrical Conductivity (reference paper)
    • unfold-x: code for band unfolding, by Pietro Bonfa’.
  • External software that can either use QE as a quantum engine, or use QE output data for further processing
    • Schrodinger Materials Science Suite
    • AiiDA: Automated Interactive Infrastructure and Database for Computational Science
    • YAMBO: Electronic excitations with Many-Body Perturbation Theory
    • BerkeleyGW: Many-Body Perturbation Theory
    • QMCPACK: Quantum Monte Carlo calculations
    • ElaStic: Elastic Constants
    • XtalOpt: Evolutionary/Genetic Algorithm
    • USPEX: Evolutionary/Genetic Algorithm
    • CALYPSO: Crystal structure prediction via Particle Swarm Optimization
    • PHON: Phonon calculation using the Frozen-Phonon approach
    • phononpy: Phonon calculation using the Frozen-Phonon approach
    • WanT: Coherent Transport from Maximally Localized Wannier Functions
    • WANNIER90: Maximally-localized Wannier functions and transport properties
    • BoltzTraP: Calculation of transport properties
    • AMULET: Dynamical Mean Field Theory calculations
    • NanoTCAD ViDES: Simulation of nanostructured devices
    • LOBSTER: a local-orbital basis-set suite for extracting chemical information from plane-wave calculations
    • CRITIC2: Bader analysis, laplacian of density and potentials, non-covalent interaction plots and much more
    • BandUP: band unfolding code
  • Other QE resources found in external sites:
    • 虚拟nonalab (VNL)graphical user interface, a free product by QuantumWise
    • NanoHub
    • ATATThermodynamic modeling of alloys (order-disorder transition, phonons, special quasirandom structures, CALPHAD models, etc.)

(Last updated May 2021)