Next: 1.2 People
Up: 1 Introduction
Previous: 1 Introduction
Contents
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 orbital magnetization) via
Berry Phases;
- various forms of finite electric fields, with a sawtooth potential
or with the modern theory of polarization;
- Effective Screening Medium (ESM) method;
- self-consistent continuum solvation (SCCS) model, if patched with
ENVIRON (http://www.quantum-environment.org/).
PWscf 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.
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.