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PWscf (Plane-Wave Self-Consistent Field) is a set of programs
for electronic structure calculations within Density-Functional
Theory and Density-Functional Perturbation Theory, using a Plane-Wave
basis set and pseudopotentials. PWscf is released under the GNU
General
Public License.
PWscf can currently perform the following
kind 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
- variable-cell molecular dynamics
- phonon frequencies and eigenvectors at
a generic wave vector
- effective charges and dielectric tensors
- electron-phonon interaction coefficients
for metals
- interatomic force constants in real space
- third-order anharmonic phonon lifetimes
All of the above work for both insulators
and metals, in any crystal structure, for many exchange-correlation
functionals (including spin-polarized cases), for both conventional
(Hamann-Schlüter-Chiang) pseudopotentials in separable form, and
- in most but not all cases - for ultrasoft (Vanderbilt) pseudopotentials
Some programs for postprocessing are also
available. The PWscf codes work on many different types of machines,
both scalar, vector, and parallel machines using MPI.
The main authors, and copyleft holders, are
Several other people, mostly but not exclusively
former SISSA students, have contributed to the development of PWscf.
Among them we would like to mention and thank:
Dario Alfè, Claudia Bungaro, Gabriele
Cipriani, Alberto Debernardi, Ralph Gebauer, Michele Lazzeri, Francesco
Mauri, Pasquale Pavone, Kurt Stokbro, Renata Wentzcovitch
A special thank is due Kurt Mäder for his generous and far-sighted
attempt to have PWscf engineered in a more modern way. Future releases
of PWscf will owe much to him.
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