From owner-nwchem-users@emsl.pnl.gov Fri Jun 8 12:52:48 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 l58JqlAa019305 for ; Fri, 8 Jun 2007 12:52:47 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l58JqkMQ019304 for nwchem-users-outgoing-0915; Fri, 8 Jun 2007 12:52:46 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Possible-Spoof: True X-IronPort-AV: E=Sophos;i="4.16,400,1175497200"; d="scan'208";a="22127292" 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: RE: [NWCHEM] Convergence error message Date: Fri, 8 Jun 2007 12:52:38 -0700 Message-ID: <3C9D549F0263E24D92C4F9FA2933260F0103F6E2@EMAIL01.pnl.gov> In-Reply-To: <20070608123856.cibc0k8ww0w4gs8c@www.email.arizona.edu> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: [NWCHEM] Convergence error message Thread-Index: AceqBVvXXXj8B34eQaCbIWP5x7MV+AAAQPZg References: <20070608123856.cibc0k8ww0w4gs8c@www.email.arizona.edu> From: "Govind, Niri" To: , X-OriginalArrivalTime: 08 Jun 2007 19:52:44.0875 (UTC) FILETIME=[94F1D1B0:01C7AA06] Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by odyssey.emsl.pnl.gov id l58JqkW3019301 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Hi Channa, What are your grid settings ? Can you send the input file ? Thanks. -Niri Govind -----Original Message----- From: owner-nwchem-users@emsl.pnl.gov [mailto:owner-nwchem-users@emsl.pnl.gov] On Behalf Of channa@email.arizona.edu Sent: Friday, June 08, 2007 12:39 PM To: nwchem-users@emsl.pnl.gov Subject: [NWCHEM] Convergence error message Hi, I am trying to optimize the geometry (dft; xc b3lyp) of a lanthanide compound using "Stuttgart RSC ECP" basis set and ECPs for the metal (Eu) and "6-31G*" basis set for C,H,N,O, and F. I am observing the following Warning/error in my out put file. Please help me to understand why it is happening and to fix this problem. Thank you Channa ************************************************************************ ***** Grid_pts file = /scratch/EuhfaNH3_opt_freq.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 13 Max. recs in file = 2121261 WARNING: error on integrated density = 0.19D-05 greater than required accuracy of 0.10D-05 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 78.44 78439506 Stack Space remaining (MW): 78.63 78632387 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d=97,ls=0.0,diis 1 -3645.6623267853 -1.08D+04 9.84D-05 2.31D-03 19954.3 9.61D-05 2.30D-03 WARNING: error on integrated density = 0.19D-05 greater than required accuracy of 0.10D-05 d=97,ls=0.0,diis 2 -3645.6623738589 -4.71D-05 1.61D-04 2.17D-03 19963.6 1.57D-04 2.16D-03 WARNING: error on integrated density = 0.19D-05 greater than required accuracy of 0.10D-05 d=97,ls=0.0,diis 3 -3645.6624136162 -3.98D-05 1.28D-04 2.05D-03 19972.7 1.24D-04 2.04D-03 WARNING: error on integrated density = 0.19D-05 greater than required accuracy of 0.10D-05 d=97,ls=0.0,diis 4 -3645.6624568948 -4.33D-05 1.11D-04 1.93D-03 19981.6 1.08D-04 1.92D-03 WARNING: error on integrated density = 0.19D-05 greater than required accuracy of 0.10D-05 d=97,ls=0.0,diis 5 -3645.6624992554 -4.24D-05 1.01D-04 1.82D-03 19990.3 9.91D-05 1.81D-03 WARNING: error on integrated density = 0.19D-05 greater than required accuracy of 0.10D-05 d=97,ls=0.0,diis 6 -3645.6625406454 -4.14D-05 8.85D-05 1.71D-03 19999.8 8.65D-05 1.70D-03 WARNING: error on integrated density = 0.19D-05 greater than required accuracy of 0.10D-05 d=97,ls=0.0,diis 7 -3645.6625814141 -4.08D-05 8.63D-05 1.61D-03 20008.5 8.42D-05 1.60D-03 ************************************************************************ ********