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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 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 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:

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


next up previous contents
Next: 1.2 People Up: 1 Introduction Previous: 1 Introduction Contents
Paolo Giannozzi 2010-04-08