1.1 What can PWscf do
Keywords: user_guide

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## 1.1 What can `PWscf` do

`PWscf` performs many different kinds of self-consistent calculations of electronic-structure properties within Density-Functional Theory (DFT), using a Plane-Wave (PW) basis set and pseudopotentials (PP). In particular:

- ground-state energy and one-electron (Kohn-Sham) orbitals, atomic forces, stresses;
- structural optimization, also with variable cell;
- molecular dynamics on the Born-Oppenheimer surface, also with variable cell;
- macroscopic polarization and finite electric fields via the modern theory of polarization (Berry Phases);
- modern theory of orbital magnetization;
- free-energy surface calculation at fixed cell through meta-dynamics, if patched with PLUMED.
- Effective Screening Medium (ESM) method
- self-consistent continuum solvation (SCCS) model, if patched with ENVIRON (`http://www.quantum-environment.org/`),

All of the above works for both insulators and metals, in any crystal structure, for many exchange-correlation (XC) functionals (including spin polarization, DFT+U, meta-GGA, nonlocal and hybrid functionals), for norm-conserving (Hamann-Schluter-Chiang) PPs (NCPPs) in separable form or Ultrasoft (Vanderbilt) PPs (USPPs) or Projector Augmented Waves (PAW) method. Noncollinear magnetism and spin-orbit interactions are also implemented. An implementation of finite electric fields with a sawtooth potential in a supercell is also available.

Please note that NEB calculations are no longer performed by `pw.x`, but are instead carried out by `neb.x` (see main user guide), a dedicated code for path optimization which can use `PWscf` as computational engine.

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