From pw_users@pwscf.org Fri Mar 19 13:48:41 2004 From: pw_users@pwscf.org (Paolo Giannozzi) Date: Fri, 19 Mar 2004 14:48:41 +0100 Subject: [Pw_users] Second PWscf patch Message-ID: <200403191448.41616.giannozz@nest.sns.it> --Boundary-00=_5ovWAAaS9NpPoUa Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Content-Disposition: inline The second patch for the new PWscf version (2.0) is attached to this message. This patch fixes third-order derivatives calculation with k-points parallelization; incorrect values for options startingwfc and startingpot when restarting from a previous calculation; the pw2casino interface not reading input variable "outdir" and not working for spin-polarized case; a small bug in the GUI. Make a copy of your distribution, just in case. Save the patch file in the root directory of the distribution, then: gunzip patch-2-0p2.gz patch -p1 < patch-2-0p2 If you don't like patches, or if patches don't like you, you can download the patched version of the code (version number 2.0.1) from the web site http://www.pwscf.org Paolo -- 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=_5ovWAAaS9NpPoUa Content-Type: application/x-gzip; name="patch-2-0p2.gz" Content-Transfer-Encoding: base64 Content-Disposition: attachment; filename="patch-2-0p2.gz" H4sICDtQWEAAA3BhdGNoLTItMHAyAO1bWXPbRhJ+jn5FS3aFoAyCOEgdTClZWaZtVWxJJcnRw26K BQJDckwQQHCIdLby37d7cBOgRMV2NqkyyzYBzEz3TJ9fN2ibTybQsQLwlx29o/pa95XRtY1RwEyb u8rkWE1HOvWRnf39/c3rvtNVtddRtY5ugNYfGPrA0BQ1+8ALVVPVnU6ns5l+SsHoqEegaQNNH6h6 jcJ+9SP2pKlHsqb1QDwAeMYnNpvAaHR1en2K9z1cbHluxN2Y4S2AZToOjC0zjEa4Ae76cbTTyZ5z 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