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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;
- macroscopic polarization and finite electric fields via
the modern theory of polarization (Berry Phases).
- the modern theory of polarization (Berry Phases).
- 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, nonlocal VdW functional,
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.
NEB calculates reaction pathways and energy barriers
using the Nudged Elastic Band (NEB) and Fourier String Method Dynamics
(SMD) methods. Note that these calculations are no longer performed
by the pw.x executable of PWscf. Also note that NEB with Car-Parrinello
Molecular Dynamics is currently not implemented.
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, nonlocal VdW and hybrid functionals.
USPP and PAW are not implemented for higher-order response calculations.
See the header of file PH/phonon.f90 for a complete and
updated list of what PHonon can and cannot do.
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, and free-energy surface calculation at
fixed cell through meta-dynamics, if patched with PLUMED.
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Paolo Giannozzi
2011-07-17