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1.1 What can QUANTUM ESPRESSO do

PWscf can currently perform the following kinds of calculations:

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 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:

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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Build Daemon user 2011-10-19