next up previous contents
Next: 1.2 People Up: 1 Introduction Previous: 1 Introduction Contents

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, 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 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:

plus interfacing with a number of graphical utilities and with external codes.

CP can perform Car-Parrinello molecular dynamics, including variable-cell dynamics.


next up previous contents
Next: 1.2 People Up: 1 Introduction Previous: 1 Introduction Contents
Paolo Giannozzi 2010-05-07