From pw_users@pwscf.org  Fri Nov 18 17:07:50 2005
From: pw_users@pwscf.org (Paolo Giannozzi)
Date: Fri, 18 Nov 2005 18:07:50 +0100
Subject: [Pw_users] New Quantum-ESPRESSO version
Message-ID: <200511181807.50676.giannozz@nest.sns.it>

Version 3.0 of the Quantum-ESPRESSO distribution is available for 
download from the web site http://www.pwscf.org . Everybody who
is using the Quantum-ESPRESSO distribution is encouraged to upgrade 
and to report problems to the mailing list. Major changes with respect 
to the previous version (2.1.5) include:

- Implementation of
  - Nonresonant Raman coefficients with second-order response
  - Conjugate-gradients Born-Oppenheimer molecular dynamics
    (for systems with a gap)
  - Ensemble-DFT molecular dynamics (for systems without a gap 
    and/or variable occupancies)
  - Metadynamics (Laio-Parrinello)
  - Dynamics with Wannier functions
  - Meta-GGA TPSS functional
  - Self-Interaction correction for systems with one unpaired electron
  - Macroscopic electric field using the modern theory of polarization
  - Nose-Hoover chains (including "massive" ones)
- New XML-based file format (highly experimental and still unstable)
  aimed at easier data exchange with other codes. Note that data files
  produced by earlier versions will be unreadable.
- Merging of 
  - CP and FPMD into a single executable
  - all kinds of magnetic and nonmagnetic cases for PWscf into a single
    executable (the specialized code for noncolinear magnetism does not
    exist any longer)
- Many other minor improvements
- Many old bugs fixed, many new bugs added (please help debugging)!

The Quantum-ESPRESSO group