From pw_users@pwscf.org Wed Feb 25 18:59:43 2004 From: pw_users@pwscf.org (Stefano Baroni) Date: Wed, 25 Feb 2004 19:59:43 +0100 Subject: [Pw_users] New PWscf version Message-ID: A new version (2.0) 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 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 - automatic installation procedure via a "configure" script - new features: - noncolinear magnetism - transition paths and barriers with the Nudged Elastic Band (NEB) method (also available with CP and FPMD) - new algorithms for structural relaxation - effective charges with ultrasoft pseudopotentials and linear=20 response Incompatibilities: - files produced by preceding versions may be unreadable Note that the Gamma-point version of the code for electronic-structure self-consistent calculation has been merged into the main code. --- Stefano Baroni --- SISSA & DEMOCRITOS National Simulation Center via Beirut 2-4 34014 Trieste Grignano / =1E[+39] 040 3787 406 (tel) -528=20= (fax)= From pw_users@pwscf.org Sat Feb 28 16:09:00 2004 From: pw_users@pwscf.org (Paolo Giannozzi) Date: Sat, 28 Feb 2004 17:09:00 +0100 Subject: [Pw_users] patch for new PWscf version Message-ID: <200402281709.00515.giannozz@nest.sns.it> --Boundary-00=_c0LQAIeX5CEfKSk Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Content-Disposition: inline A patch for the new PWscf version (2.0) is attached to this message. This patch fixes bugs affecting phonon calculation with k-points parallelization; the path interpolation script; the script converting output to XSF file; file opening in CP; plus minor errors in the documentation. Make a copy of your distribution, just in case; save the patch file in the root directory of the distribution, in the following example as "patch-2-0p1.gz"; then: gunzip patch-2-0p1.gz patch -p1 < patch-2-0p1 If you don't like patches, or if patches don't like you, just wait a few more days for a bugfix release. -- Paolo Giannozzi e-mail: giannozz@nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy --Boundary-00=_c0LQAIeX5CEfKSk Content-Type: application/x-gzip; name="patch-2-0p1.gz" Content-Transfer-Encoding: base64 Content-Disposition: attachment; filename="patch-2-0p1.gz" H4sICLO2QEAAA3BhdGNoLTItMHAxAOw8aXfbtrKfm18BJ3nPG0WJ1GYxdXu9yLZSb8eWk7zWPboU CUmIKZLhYtlxdX/7mwFIkZKoxY6TNr31SWyJmBkMBoNZMADPbOueMJu4g5yaK+QNi7U1YrS6NKD2 rWy8MFmnQ3KGlwbIG67cix64SvLoxcbGxhTcD2qhUMoV1JxaIEpVK6qaWpEL8Q/ZLCiFwotcLpdB L0EtE6WsFWpacRp1Y/yH86BWpWKR8K+EvCLEpB1mU3Jw0Gz92rpsNvZ+SX+ehhG/p54nmAIvl2rf 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