From pw_users@pwscf.org Wed Apr 21 11:15:37 2004 From: pw_users@pwscf.org (Paolo Giannozzi) Date: Wed, 21 Apr 2004 12:15:37 +0200 Subject: [Pw_users] Third patch for PWscf Message-ID: <200404211215.37524.giannozz@nest.sns.it> --Boundary-00=_JnkhAHBLuGhIlqL Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Content-Disposition: inline The third patch for the new PWscf version (2.0) is attached to this message. This patch fixes a less-than-perfect fix for default values of startingwfc and startingpot in the previous patch; more occurrences of "error in reading namelist" in phonon, third-order, postprocessing codes with k-point parallelization on some machines; calculation of Raman coefficients in Gamma-only phonon code in some cases; a crash in planar average if used with cubic systems; compilation errors with option __NEW_PUNCH; NEB with LDA+U; incorrect preconditioning in lbfgs; multiple writes to file in parallel execution in electron-phonon calculation. Make a copy of your distribution, just in case. Save the patch file in the root directory of the distribution, then: gunzip patch-2-0p3.gz patch -p1 < patch-2-0p3 If you don't like patches, or if patches don't like you, you can download the patched version of the code (version number 2.0.2) 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=_JnkhAHBLuGhIlqL Content-Type: application/x-gzip; name="patch-2-0p3.gz" Content-Transfer-Encoding: base64 Content-Disposition: attachment; filename="patch-2-0p3.gz" H4sICGegfkAAA3BhdGNoLTItMHAzAO0baXPaSPbz5le0Z6sC2AJ0gYEqb1XikJnUOrbLx8zOfqGE 1IAmuqLDOPPr971uHS2pMTjxZGZrl3Jh1MfrfvfRLcddrUjfjkm07et9ta8N3xnDpW0l6cIxFm4Q ZelgNVWLbl3e/er4+HgPhL/pqmr2Va2vG0QbzQx9ZmgDtfiQE1VT1Vf9fn/PSjkYo69NGZjTmWq2 wBzXP2x3U0UbEfZESJIt4zBL3YCS+grQR8hR/2U+HNirI/zGn+RDQNKNm5Bi7XRDycqNk5REcWjT 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