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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
- macroscopic polarization and finite electric fields via
the modern theory of polarization (Berry Phases)
All of the above works for both insulators and metals,
in any crystal structure, for many exchange-correlation functionals
(including spin polarization, DFT+U, exact exchange), for
norm-conserving (Hamann-Schluter-Chiang) pseudopotentials in
separable form or Ultrasoft (Vanderbilt) pseudopotentials
or Projector Augmented Waves (PAW) method.
Non-collinear magnetism and spin-orbit interactions
are also implemented.
Finite electric fields are implemented also using a supercell approach.
PHonon can perform the following types of calculations:
- 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
PHonon can be used whenever PWscf can be used, with the exceptions of
DFT+U and exact exchange. PAW is not implemented for higher-order
response calculations. Furtrher calculations, in the Quasi-harmonic
approximations, of the vibrational free energy can be performed
using the QHA package.
PostProc can perform the following types of calculations:
- Scanning Tunneling Microscopy (STM) images;
- plots of Electron Localization Functions (ELF);
- Density of States (DOS) and Projected DOS (PDOS);
- Löwdin charges;
- planar and spherical averages;
plus interfacing with a number of graphical utilities and with
external codes.
Next: 1.2 People
Up: 1 Introduction
Previous: 1 Introduction
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Paolo Giannozzi
2010-04-08