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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 and finite electric fields via Berry Phase
All of the above works for both insulators and metals, in any crystal structure, for many exchange-correlation functionals (including spin polarization, LDA+U, exact exchange),
for both norm-conserving (Hamann-Schluter-Chiang) pseudopotentials in separable form,
and -
-
- with very few exceptions -
-
- for Ultrasoft (Vanderbilt) pseudopotentials. The
Projector Augmented Waves (PAW) method is implemented -
-
- with the exception of linear
response -
-
- since v.4.0. Non-collinear magnetism and spin-orbit interactions are also implemented.
Finite electric fields are implemented in both the supercell and the “modern theory of polarization” approaches. Various postprocessing and data analysis programs are available.
CP can currently perform the following kinds of calculations:
- Car-Parrinello molecular dynamics simulation (neutral and charged cases)
- Geometry optimization by damped dynamics
- Constant-temperature simulation with Nos thermostats (including Nos-Hoover chains for each atom)
- Variable-cell (Parrinello-Rahman) dynamics
- Nudged Elastic Band (NEB) for energy barriers and reaction path
- Dynamics with Wannier functions and under finite electric fields
All of the above works for many exchange-correlation functionals
(including spin polarization, LDA+U, SIC for some specific systems,
meta-GGA), for both norm-conserving and Ultrasoft (Vanderbilt) pseudopotentials. Only systems described by the Gamma point are
allowed, but there is an implementation of dynamics for metals using conjugate-gradient algorithms.
Next: [edit] People
Up: User's Guide for Quantum-ESPRESSO
Previous: [edit] Introduction
Paolo Giannozzi
2008-07-01