From owner-nwchem-users@emsl.pnl.gov Tue Oct 9 13:46:33 2007 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.14.1/8.14.1) with ESMTP id l99KkWTO020929 for ; Tue, 9 Oct 2007 13:46:33 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id l99KkW5s020928 for nwchem-users-outgoing-0915; Tue, 9 Oct 2007 13:46:32 -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: 5.9 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AgAAAO6EC0eBaRA5n2dsb2JhbACOSAIBAQcEBgkIGA X-IronPort-AV: E=Sophos;i="4.21,250,1188802800"; d="scan'208";a="34255552" Reply-To: From: "Chad Risko" To: "'NWChem Users'" Subject: [NWCHEM] Unreasonable SCF energy? Date: Tue, 9 Oct 2007 15:47:46 -0500 Message-ID: <001d01c80ab5$a5da88e0$f2a37ca5@VALUEDC38DAD41> MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit X-Mailer: Microsoft Office Outlook 11 Thread-Index: AcgKtaWvgPerrseXTvuj4nowxmg4LA== X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2900.3138 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Dear All - We are attempting to run a series of single-point SCF calculations for a sequence of Au-molecule cluster systems and are running into a strange occurrence with the converged SCF energy. We are using the alrichs_vdz basis set for all non-Au atoms, and the LANL2DZ ECP (also have tried SBKJC) for Au; the system charge is set to 0 and multiplicity to 1. (Tolerance guess is 10^-7, threshold 10^-10, and convergence 10^-8.) Below is a truncated output of the convergence sequence. The final SCF energy just seems rather unreasonable, and thoughts on how to get around this problem would be appreciated. I look forward to your thoughts. Kindest regards, Chad SCF output: General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 32 No. of electrons : 258 Alpha electrons : 129 Beta electrons : 129 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 250 AO basis - number of functions: 402 number of shells: 174 Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -2175.6940779848 -5.61D+03 1.39D+00 1.33D+02 242.5 1.39D+00 1.33D+02 WARNING: error on integrated density = 0.31D-05 greater than required accuracy of 0.10D-05 d= 0,ls=0.0,diis 2 142.7884734934 2.32D+03 1.79D-02 9.68D+06 321.2 1.79D-02 9.68D+06 WARNING: error on integrated density = 0.31D-05 greater than required accuracy of 0.10D-05 d= 0,ls=0.0,diis 3 -120.3686396573 -2.63D+02 9.54D-03 9.59D+06 392.2 9.54D-03 9.59D+06 WARNING: error on integrated density = 0.31D-05 greater than required accuracy of 0.10D-05 d= 0,ls=0.0,diis 4 -123.3638168019 -3.00D+00 7.23D-03 9.69D+06 463.0 7.23D-03 9.69D+06 WARNING: error on integrated density = 0.31D-05 greater than required accuracy of 0.10D-05 d= 0,ls=0.0,diis 5 -94.8421864421 2.85D+01 3.83D-03 9.74D+06 533.4 3.83D-03 9.74D+06 WARNING: error on integrated density = 0.32D-05 greater than required accuracy of 0.10D-05 d= 0,ls=0.0,diis 6 -94.6691222268 1.73D-01 9.71D-03 9.73D+06 604.8 9.71D-03 9.73D+06 WARNING: error on integrated density = 0.32D-05 greater than required accuracy of 0.10D-05 d= 0,ls=0.0,diis 7 -85.3597769370 9.31D+00 1.31D-02 9.77D+06 675.6 1.31D-02 9.77D+06 WARNING: error on integrated density = 0.32D-05 greater than required accuracy of 0.10D-05 d= 0,ls=0.0,diis 8 -95.9068343813 -1.05D+01 2.01D-03 9.86D+06 746.7 2.01D-03 9.86D+06 WARNING: error on integrated density = 0.32D-05 greater than required accuracy of 0.10D-05 d= 0,ls=0.0,diis 9 -98.8495881614 -2.94D+00 5.28D-03 9.86D+06 817.4 5.28D-03 9.86D+06 WARNING: error on integrated density = 0.32D-05 greater than required accuracy of 0.10D-05 d= 0,ls=0.0,diis 10 -97.4921522202 1.36D+00 3.44D-03 9.83D+06 888.5 3.44D-03 9.83D+06 WARNING: error on integrated density = 0.32D-05 greater than required accuracy of 0.10D-05 d= 0,ls=0.0,diis 11 -96.1604239897 1.33D+00 5.55D+00 9.83D+06 959.6 5.55D+00 9.83D+06 WARNING: error on integrated density = 0.11D-04 greater than required accuracy of 0.10D-05 d= 0,ls=0.0,diis 12 -81854.8637789333 -8.18D+04 8.24D+00 1.88D+08 1033.3 8.24D+00 1.88D+08 WARNING: error on integrated density = 0.12D-04 greater than required accuracy of 0.10D-05 d= 0,ls=0.0,diis 13 -57254.4558467091 2.46D+04 8.72D+00 4.20D+08 1107.2 8.72D+00 4.20D+08 WARNING: error on integrated density = 0.93D-05 greater than required accuracy of 0.10D-05 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. d= 0,ls=0.0,diis 14 -86954.1834166116 -2.97D+04 4.07D+00 2.70D+08 1181.1 4.07D+00 2.70D+08 TRUNCATED. WARNING: error on integrated density = 0.28D-04 greater than required accuracy of 0.10D-05 d= 0,ls=0.0,diis 25-174133.6047575910 -1.11D-08 1.12D-07 5.35D-07 2039.6 1.12D-07 5.35D-07 WARNING: error on integrated density = 0.28D-04 greater than required accuracy of 0.10D-05 d= 0,ls=0.0,diis 26-174133.6047575920 -1.05D-09 7.32D-09 8.33D-09 2113.4 7.32D-09 8.33D-09 Total DFT energy =-174133.604757592024 One electron energy = -8975.043649111911 Coulomb energy =-168437.475822218927 Exchange-Corr. energy = -159.577984334496 Nuclear repulsion energy = 3438.492698073292 Numeric. integr. density = 258.007328246416 Total iterative time = 2083.4s