[Pw_users] New PWscf version
Paolo Giannozzi
pw_users@pwscf.org
Thu, 20 Feb 2003 21:55:03 +0100
A new version (1.2.0) of the PWscf package is available for
download on the web site http://www.pwscf.org. The new version=20
contains many changes, improvements, bug fixes. Everybody who=20
is using the PWscf package is encouraged to upgrade and to
report problems to the mailing list.
This release is the first step of a project aiming at a full
integration and interoperability of PWscf with the Car-Parrinello
codes FPMD (Cineca Bologna and Sissa Trieste) and CP=20
(IRRMA Lausanne and Princeton University), recently released=20
under the GNU license, soon available for download from
the web site http://www.democritos.it
Major changes:
- faster iteration to self-consistently (if you find a case in
which this is not true, please let us know)
- better format for input data
- a new unified pseudopotential file (UPF) has been introduced;
old formats are still recognized, but we strongly encourage to
convert pseudopotential files using the converters provided
with the code
- new output data file format (this is invisible to users)
- calculation of dielectric tensor with ultrasoft pseudopotentials
(experimental)
- faster scf and phonon calculation when using Gamma point only
(experimental)
- a GUI (Graphical User Interface) for input data is available
as a separate package (experimental, contributed by Tone Kokalj)
- a new unified pseudopotential file (UPF) has been introduced;
old formats are still recognized, but we strongly encourage to
convert pseudopotential files using the converters provided
with the code
Note that the both the directory structure of the package and the=20
installation mechanism has changed a bit. New examples with the
new input data structure are available.
The PWscf group