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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.
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.
Next: 1.2 People
Up: 1 Introduction
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Paolo Giannozzi
2017-10-23