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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, LDA+U, exact exchange), for both norm-conserving (Hamann-Schluter-Chiang) pseudopotentials in separable form, and - - - with very few exceptions - - - for Ultrasoft (Vanderbilt) pseudopotentials. The Projector Augmented Waves (PAW) method is implemented - - - with the exception of linear response - - - since v.4.0. Non-collinear magnetism and spin-orbit interactions are also implemented. Finite electric fields are implemented in both the supercell and the “modern theory of polarization” approaches. Various postprocessing and data analysis programs are available.

CP can currently perform the following kinds of calculations:

All of the above works for many exchange-correlation functionals (including spin polarization, LDA+U, SIC for some specific systems, meta-GGA), for both norm-conserving and Ultrasoft (Vanderbilt) pseudopotentials. Only systems described by the Gamma point are allowed, but there is an implementation of dynamics for metals using conjugate-gradient algorithms.


next up previous
Next: [edit] People Up: User's Guide for Quantum-ESPRESSO Previous: [edit] Introduction
Paolo Giannozzi 2008-07-01