From owner-nwchem-users@emsl.pnl.gov Mon Feb 5 11:28:14 2007 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.13.8/8.13.8) with ESMTP id l15JSDeL014984 for ; Mon, 5 Feb 2007 11:28:14 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l15JSDtB014983 for nwchem-users-outgoing-0915; Mon, 5 Feb 2007 11:28:13 -0800 (PST) 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: 3.5 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AgAAADITx0WGeQBAh2dsb2JhbACOSwEBAQgOKpBGAQEB X-IronPort-AV: i="4.13,284,1167638400"; d="scan'208"; a="12983228:sNHT17359041" X-MimeOLE: Produced By Microsoft Exchange V6.5 Content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Subject: [NWCHEM] FW: maximum number of iterations in driver - newbie question Date: Mon, 5 Feb 2007 11:28:09 -0800 Message-ID: X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: maximum number of iterations in driver - newbie question Thread-Index: AcdJW43493IaWFVJTJOtcT7E/k+nGgAAC/ew From: "Clark, Aurora" To: Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by odyssey.emsl.pnl.gov id l15JSCGx014980 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk > > Hi; > > > > I am doing a geometry optimization using the dft module and get the > following error at step #19 > > > > --------------------------------------------------------------- > > Failed to converge in maximum number of steps or available time > > --------------------------------------------------------------- > > > > Which of course leads to: > > ------------------------------------------------------------------------ > > dft optimize > failed > 0 > > ------------------------------------------------------------------------ > > ------------------------------------------------------------------------ > > current input line : > > 344: task dft optimize > > ------------------------------------------------------------------------ > > ------------------------------------------------------------------------ > > This type of error is most commonly > > associatated with calculations not reaching convergence criteria > > ------------------------------------------------------------------------ > > > > From the manual, I know that there are a maximum # of 20 steps in the > geometry optimization, and to get around this I have used the driver > module as follows: > > > > Driver > > Maxiter 200 > > End > > > > However this does not appear to be increasing the number of geometry > optimization steps in: task dft optimize (I get the same erroe). > Just in case the error was actually associated with the scf in the > dft, I increased the number of iterations in the dft module, but this > also did not help. > > > > Are there other keywords that you are supposed to use in conjunction > with driver to increase the number of geometry optimization steps? > > > > Thanks in advance! > > Aurora > > > > > > > > Aurora E. Clark > > Assistant Professor of Chemistry and Materials Science > > Department of Chemistry > > Washington State University > > Pullman, Wa 99164 > > Ph. (509)-335-3362 > > Fax. (509)-335-8867 > > >