From pw_users@pwscf.org Tue Sep 16 13:47:12 2003 From: pw_users@pwscf.org (Paolo Giannozzi) Date: Tue, 16 Sep 2003 14:47:12 +0200 Subject: [Pw_users] New PWSCF version Message-ID: <200309161447.12817.giannozz@nest.sns.it> 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