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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 (XC) functionals
(including spin polarization, DFT+U, hybrid functionals), for
norm-conserving (Hamann-Schluter-Chiang) PPs (NCPPs) in
separable form or Ultrasoft (Vanderbilt) PPs (USPPs)
or Projector Augmented Waves (PAW) method.
Non-collinear magnetism and spin-orbit interactions
are also implemented. An implementation of finite electric
fields with a sawtooth potential in a supercell is also available.
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 hybrid functionals.
PAW is not implemented for higher-order response calculations.
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.
CP can perform Car-Parrinello molecular dynamics, including
variable-cell dynamics.
Next: 1.2 People
Up: 1 Introduction
Previous: 1 Introduction
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Paolo Giannozzi
2010-05-07