Available calculation plugins

Description

Quantum Espresso is a suite of open-source codes for electronic-structure calculations from first principles, based on density-functional theory, plane waves, and pseudopotentials, freely available online. Documentation of the code and its internal details can also be found in the Quantum Espresso manual.

Currently supported codes include:

  • pw.x: Ground state properties, total energy, ionic relaxation, molecular dynamics, forces, etc…
  • cp.x: Car-Parrinello molecular dynamics
  • ph.x: Phonons from density functional perturbation theory
  • q2r.x: Fourier transform the dynamical matrices in the real space
  • matdyn.x: Fourier transform the dynamical matrices in the real space
  • neb.x: Energy barriers and reaction pathways using the Nudged Elastic Band (NEB) method
  • dos.x: Compute density of states (DOS)
  • projwfc.x: Projects wavefunctions onto orthogonalized atomic wavefunctions
  • pw2wannier90.x: Interface between Quantum ESPRESSO and the Wannier90 code

Moreover, support for further codes can be implemented adapting the namelist plugin.