From owner-nwchem-users@emsl.pnl.gov Mon Oct 27 12:16:23 2008 Received: from odyssey.emsl.pnl.gov (localhost.pnl.gov [127.0.0.1]) by odyssey.emsl.pnl.gov (8.14.1/8.14.1) with ESMTP id m9RJGMol019930 for ; Mon, 27 Oct 2008 12:16:23 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id m9RJGMWx019928 for nwchem-users-outgoing-0915; Mon, 27 Oct 2008 12:16:22 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: OK_Domains X-Ironport-SBRS: 4.8 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AiwBAIywBUnOvjGHlGdsb2JhbACUAwEBAQEJCwgJEQOoL4pZBQIBg0w X-IronPort-AV: E=Sophos;i="4.33,493,1220252400"; d="out'?rar'52?scan'52,208,52";a="59559325" DomainKey-Signature: a=rsa-sha1; q=dns; c=nofws; s=s1024; d=yahoo.com; h=X-YMail-OSG:Received:X-Mailer:Date:From:Subject:To:MIME-Version:Content-Type:Message-ID; b=JeOSWyOHWdrKom6suR2n1fgHCCGT60oszHGRthahXpFhJsG+madVodLYhuji+fXX6XBHymo5/+qDtr3tBynTj3Fm86o2/ElcO4nyQ6pNugGh4JkEVe4rkazjYxA7oerEh/3buk0v1avXrHkjAVEWrNYZXDa7RERUH+Ja144Fdns=; X-YMail-OSG: q8rjaBAVM1mhXXU.0uoW.pdcK36jWWPtl_clOBu1wHP44Nm.VvI- X-Mailer: YahooMailWebService/0.7.247.3 Date: Mon, 27 Oct 2008 12:16:16 -0700 (PDT) From: Jonas Baltrusaitis Subject: [NWCHEM] molecule of interest falls apart during optimization with plane wave To: nwchem-users@emsl.pnl.gov MIME-Version: 1.0 Content-Type: multipart/mixed; boundary="0-280280629-1225134976=:60203" Message-ID: <55550.60203.qm@web54405.mail.yahoo.com> Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk --0-280280629-1225134976=:60203 Content-Type: text/plain; charset=us-ascii I am working with this hydrogen bonded crystal structure and during the plane wave optimization molecule just collapses in crystal cell. I attached the input below, after ~ 3 steps of optimization atoms are to far away from each other to be bonded. I am not very well familiar with plane wave calcs so I don't have a slightest clue what's going on. I thought that plane wave can simulate pretty much any crystal I attached the output Jonas --0-280280629-1225134976=:60203 Content-Type: text/plain; charset="utf-8" MIME-Version: 1.0 Content-Transfer-Encoding: quoted-printable A MIME attachment of type was removed here by a drop-attachments-by-name filter rule on the host . --0-280280629-1225134976=:60203--