PWscf can currently perform the following kinds of calculations:

• 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 via Berry Phase

All of the above work for both insulators and metals, in any crystal structure, for many exchange-correlation functionals (including spin polarization), for both norm-conserving (Hamann-Schlütter-Chiang) pseudopotentials in separable form, and - with very few exceptions - for Ultrasoft (Vanderbilt) pseudopotentials. Non-colinear magnetism and spin-orbit interactions are also implemented, although at an experimental stage. Various postprocessing programs are available.

The PWscf codes work on many different types of machines, including parallel machines using Message Passing Interface (MPI).