[Pw_users] New PWSCF version
Paolo Giannozzi
pw_users@pwscf.org
Tue, 16 Sep 2003 14:47:12 +0200
A new version (1.3) of the PWscf package is available for
download on the web site http://www.pwscf.org. The new
version contains many changes, improvements, bug fixes.
Everybody who is using the PWscf package is encouraged
to upgrade and to report problems to the mailing list.
This release is another step forward towards full integration
and interoperability of PWscf with the Car-Parrinello codes
FPMD and CP. The entire updated package is available for
download from http://www.democritos.it
Major changes:
- various bug fixes
- various compilation/installation problems fixed
- unified installation procedure for all codes
- external libraries are no longer required
(but it may still be convenient to use them)
- new features:
- Berry phase calculation of polarization
(contributed by Vanderbilt group in Rutgers University)
- Calculation of projected DOS
- Possibility to add an external electric field
- Dipolar correction (for surface calculation)
Incompatibilities with previous versions:
- a make.sys file must be re-generated for your installation
(do not just re-use those from v.1.2 !)
- files produced by preceding versions may be unreadable
--
Paolo Giannozzi e-mail: giannozz@nest.sns.it
Scuola Normale Superiore Phone: +39/050509412
Piazza dei Cavalieri 7 Fax: +39/050509417, 050563513
I-56126 Pisa, Italy Office: Lab. NEST, Via della Faggiola 19