From owner-chemistry@ccl.net Thu Sep 3 10:12:01 2009 From: "Chen Wang pleasant1789*gmail.com" To: CCL Subject: CCL: m06 single-point energy calculation failed to converge in nwchem Message-Id: <-40159-090903100959-18044-MVFOKb8Oy3pReD8PnUyFOA##server.ccl.net> X-Original-From: "Chen Wang" Date: Thu, 3 Sep 2009 10:09:55 -0400 Sent to CCL by: "Chen Wang" [pleasant1789() gmail.com] Dear CCLers, Recently, I have used the m06 method developed by Truhlar Group in 2008 with the NWCHEM programs to calculate the single-point energy. But some calculations failed to converge. The error information in the output was showed in the following ------------------------------------------------------------------------ dft energy failed 0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 48: task dft ------------------------------------------------------------------------ ------------------------------------------------------------------------ This type of error is most commonly associatated with calculations not reaching convergence criteria ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html For further details see manual section: 0:0:dft energy failed:: 0 (rank:0 hostname:a347 pid:2893):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0 2:SigIntHandler: interrupt signal was caught: 2 3:SigIntHandler: interrupt signal was caught: 2 5:SigIntHandler: interrupt signal was caught: 2 6:SigIntHandler: interrupt signal was caught: 2 1:SigIntHandler: interrupt signal was caught: 2 7:SigIntHandler: interrupt signal was caught: 2 2:SigIntHandler: abort signal was caught: cleaning up: 2 3:SigIntHandler: abort signal was caught: cleaning up: 2 5:SigIntHandler: abort signal was caught: cleaning up: 2 1:SigIntHandler: abort signal was caught: cleaning up: 2 6:SigIntHandler: abort signal was caught: cleaning up: 2 7:SigIntHandler: abort signal was caught: cleaning up: 2 4:SigIntHandler: interrupt signal was caught: 2 4:SigIntHandler: abort signal was caught: cleaning up: 2 Signal 15 received. ********************************************************** What keyword should I add to the input file to solve the problem? And where should I put these keyword in the input file? Thank you for your help. Best regards