From chemistry-request@ccl.net Fri Jun 17 12:52:11 2005 Received: from nsuncom2.rz.hu-berlin.de (nsuncom2.rz.hu-berlin.de [141.20.1.28]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5HGq2O7016721 for < ccl.net>; Fri, 17 Jun 2005 12:52:03 -0400 Received: from localhost (suncom3.cms.hu-berlin.de [141.20.1.71]) by nsuncom2.rz.hu-berlin.de (8.12.11/8.12.11) with ESMTP id j5GGlUYZ000660; Thu, 16 Jun 2005 18:47:30 +0200 (MEST) Received: from suncom3.cms.hu-berlin.de ([127.0.0.1]) by localhost (suncom3 [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 08353-30; Thu, 16 Jun 2005 18:47:27 +0200 (CEST) Received: from impact1.chemie.hu-berlin.de (impact1.chemie.hu-berlin.de [141.20.72.25]) by suncom3.cms.hu-berlin.de (8.13.1/8.13.1) with ESMTP id j5GGk7M1010305; Thu, 16 Jun 2005 18:46:07 +0200 (CEST) Received: from impact1.chemie.hu-berlin.de (localhost [127.0.0.1]) by impact1.chemie.hu-berlin.de (SGI-8.12.5/8.12.5) with ESMTP id j5GGk7hR286374; Thu, 16 Jun 2005 18:46:07 +0200 (MESZ) Received: (from ah@localhost) by impact1.chemie.hu-berlin.de (SGI-8.12.5/8.12.5/Submit) id j5GGk4Cf285986; Thu, 16 Jun 2005 18:46:04 +0200 (MESZ) Date: Thu, 16 Jun 2005 18:46:03 +0200 From: "Dr. Alexander Hofmann" < chemie.hu-berlin.de> To: "Ojwang, J.G.O." < tue.nl> Cc: chemistry >< ccl.net Subject: CRYSTAL03 - Help needed Message-ID: <20050616164603.GS166999 >< chemie.hu-berlin.de> Reply-To: ah >< chemie.hu-berlin.de References: < stex2.campus.tue.nl> Mime-Version: 1.0 Content-Type: multipart/mixed; boundary="OrT4iOlIQZp3kw4S" Content-Disposition: inline In-Reply-To: < stex2.campus.tue.nl> User-Agent: Mutt/1.4i X-Virus-Scanned: by amavisd-new at cms.hu-berlin.de X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net --OrT4iOlIQZp3kw4S Content-Type: text/plain; charset=us-ascii Content-Disposition: inline Hello, I've tested the monoclinic structure with your setting (and PW instead of B3LYP) and it did not work, too. However I made some changes and it started calculating ... I checked the geometry and it looks a little weird, I found bond distances of 0.67 A, which is even for hydrides small. So I'd suggest have a close look what crystal is doing with your input. This can be (easily) achieved by giving COORPRT in the geometry section. Have a look at the modified input. Anyway it only started after modifying the k-points ( to 4 4 4 ). TOLINTEG is also worth a look, the settings I use are converged for my cases (less than 0.1 kJ difference in total energy to the better setting) The other input (ccl1.in) works just fine, but I've got a 64 bit filesystem. The integrals (channel 44) are growing beyond your limit (probably 2GB). Maybe it's a good idea to do direct scf in your case to avoid large files for the start. Or use a modern filesystem for larger files. Hth Alex -- Dr. Alexander Hofmann Humboldt-Universitaet zu Berlin Institut fuer Chemie Arbeitsgruppe Quantenchemie Post: Unter den Linden 6 10099 Berlin Visitors: Brook-Taylor-Strasse 2 12489 Berlin ah >< chemie.hu-berlin.de Tel.: +49-30-2093-7138 Fax.: +49-30-2093-7136 http://www.chemie.hu-berlin.de/ag_sauer/index.html PGP-Key: wwwkeys.de.pgp.net ID: D9D62D35 --OrT4iOlIQZp3kw4S Content-Type: text/plain; charset=us-ascii Content-Disposition: attachment; filename="ccl1.in" AlH4 SUPERCELL CRYSTAL 0 0 0 88 5.021 11.346 3 11 0.0 0.25 0.125 13 0.0 0.25 0.625 1 0.2335 0.3918 0.5439 SUPERCEL 2 0 0 0 2 0 0 0 2 COORPRT ENDG 11 4 0 0 8 2. 1. 56700. 0.000225 8060. 0.00191 1704. 0.01105 443.6 0.05006 133.1 0.1691 45.8 0.3658 17.75 0.3998 7.38 0.1494 0 1 5 8. 1. 119.0 -0.00673 0.00803 25.33 -0.0798 0.0639 7.80 -0.0793 0.2074 3.00 0.3056 0.3398 1.289 0.5639 0.3726 0 1 1 0. 1. 0.578 1. 1. 0 1 1 0. 1. 0.323 1. 1. 13 5 0 0 8 2. 1. 70510.0 0.000226 10080.0 0.0019 2131.0 0.0110 547.5 0.0509 163.1 0.1697 54.48 0.3688 19.05 0.3546 5.402 0.0443 0 1 5 8. 1. 139.6 -0.01120 0.0089 32.53 -0.1136 0.0606 10.23 -0.0711 0.1974 3.810 0.5269 0.3186 1.517 0.7675 0.2995 0 1 1 0. 1. 0.59 1. 1. 0 1 1 0. 1. 0.35 1. 1. 0 3 1 0. 1. 0.51 1. 1. 1 4 0 0 5 2.0 1.0 120.0 0.000267 40.0 0.002249 12.8 0.006470 3.98 0.03291 1.21 0.09551 0 0 1 0.0 1.0 0.47 1.0 0 0 1 0.0 1.0 0.14 1.0 0 2 1 0.0 1.0 0.30 1.0 99 0 PRINT ENDBS BIPOSIZE 3103200 DFT EXCHANGE PWGGA CORRELAT PWGGA END END 8 0 8 FMIXING 30 MAXCYCLE 50 PPAN ENDSCF --OrT4iOlIQZp3kw4S Content-Type: text/plain; charset=us-ascii Content-Disposition: attachment; filename="ccl2.in" AlH4 SUPERCELL CRYSTAL 0 0 0 11 5.33 5.53 7.68 90.103 6 13 0.0 0.0 0.0 11 0.0 0.0 0.5 11 0.9897 0.4532 0.2535 1 0.1000 0.0481 0.2164 1 0.2281 0.3307 0.5437 1 0.1608 0.2673 0.9366 SUPERCEL 2 0 0 0 2 0 0 0 2 COORPRT ENDG 11 4 0 0 8 2. 1. 56700. 0.000225 8060. 0.00191 1704. 0.01105 443.6 0.05006 133.1 0.1691 45.8 0.3658 17.75 0.3998 7.38 0.1494 0 1 5 8. 1. 119.0 -0.00673 0.00803 25.33 -0.0798 0.0639 7.80 -0.0793 0.2074 3.00 0.3056 0.3398 1.289 0.5639 0.3726 0 1 1 0. 1. 0.578 1. 1. 0 1 1 0. 1. 0.323 1. 1. 13 5 0 0 8 2. 1. 70510.0 0.000226 10080.0 0.0019 2131.0 0.0110 547.5 0.0509 163.1 0.1697 54.48 0.3688 19.05 0.3546 5.402 0.0443 0 1 5 8. 1. 139.6 -0.01120 0.0089 32.53 -0.1136 0.0606 10.23 -0.0711 0.1974 3.810 0.5269 0.3186 1.517 0.7675 0.2995 0 1 1 0. 1. 0.59 1. 1. 0 1 1 0. 1. 0.35 1. 1. 0 3 1 0. 1. 0.51 1. 1. 1 4 0 0 5 2.0 1.0 120.0 0.000267 40.0 0.002249 12.8 0.006470 3.98 0.03291 1.21 0.09551 0 0 1 0.0 1.0 0.47 1.0 0 0 1 0.0 1.0 0.14 1.0 0 2 1 0.0 1.0 0.30 1.0 99 0 PRINT ENDBS BIPOSIZE 3103200 DFT EXCHANGE PWGGA CORRELAT PWGGA END TOLINTEG 8 8 8 8 16 END 4 4 4 FMIXING 30 MAXCYCLE 50 PPAN ENDSCF --OrT4iOlIQZp3kw4S--