From owner-nwchem-users@emsl.pnl.gov Thu Jun 14 09:55:52 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 l5EGtpLk022390 for ; Thu, 14 Jun 2007 09:55:52 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l5EGtpWn022389 for nwchem-users-outgoing-0915; Thu, 14 Jun 2007 09:55:51 -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="4.16,421,1175497200"; d="scan'208";a="35383937" 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] Surface Calculations Date: Thu, 14 Jun 2007 09:55:49 -0700 Message-ID: <3C9D549F0263E24D92C4F9FA2933260F2A0C55@EMAIL01.pnl.gov> In-Reply-To: <09427B3D-0504-4DFD-A2A1-81FAD9327288@dartmouth.edu> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: [NWCHEM] Surface Calculations Thread-Index: Acet5TDrsY36G4K6T1uEQQ4U+2ZZWwAvsP8g References: <09427B3D-0504-4DFD-A2A1-81FAD9327288@dartmouth.edu> From: "Nichols, Patrick J" To: "Joseph J. BelBruno" , X-OriginalArrivalTime: 14 Jun 2007 16:55:49.0597 (UTC) FILETIME=[DC3970D0:01C7AEA4] Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by odyssey.emsl.pnl.gov id l5EGtoOO022386 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Joe, A previous email is correct. For what most people would consider a surface (atoms which are periodic and do not all lie in one plane), the slab is way to do it. Here is a typical input file: title "al2o3_optx" echo start al2o3_optx memory 2040 mb scratch_dir /home/pat/al2o3_opt permanent_dir /home/pat/al2o3_opt # this is a neutral surface geometry noautoz nocenter noautosym units bohr H 13.40326 4.34480 6.45737 mass 2.0 H -13.72030 -4.64151 -6.62841 mass 2.0 H 11.59085 0.01806 2.72418 mass 2.0 H -12.20433 -0.20688 -2.73561 mass 2.0 H 13.56896 -4.38265 1.76345 mass 2.0 H -13.75907 4.12713 -1.80277 mass 2.0 H 11.95520 4.60008 -5.39520 mass 2.0 H -12.19737 4.47294 5.35294 mass 2.0 H 13.02899 -0.57552 -2.95853 mass 2.0 H -13.62367 -0.07362 1.41193 mass 2.0 H 13.53734 0.15574 -6.24299 mass 2.0 H -13.75160 -0.53022 6.25478 mass 2.0 O 3.95545 4.09159 -4.29245 O -4.23732 -4.26638 4.21323 O 3.79887 -0.90661 -6.82767 O -4.11733 0.71842 6.74878 O 3.93667 4.13734 6.88425 O -4.27425 -4.32242 -6.95999 O 7.88482 -1.99670 6.78487 O -8.21352 1.79594 -6.82064 O 3.70041 3.79819 1.34980 O -4.02032 -3.99446 -1.43401 O 11.67812 3.84726 6.51320 O -12.01986 -4.08062 -6.55464 O 11.74646 -1.06794 4.17614 O -12.13097 0.83578 -4.23445 O 11.98174 4.11070 1.38265 O -12.18965 -4.41151 -1.44290 O 7.90023 2.26331 4.16924 O -8.24997 -2.47075 -4.24281 O 11.62015 3.68263 -3.85478 O -12.07913 -3.84849 3.84650 O 7.80349 2.26013 -6.98137 O -8.16467 -2.43256 6.91827 O 7.89590 -2.30023 -3.87015 O -8.20472 2.19721 3.84479 O 3.98483 -0.56967 3.80811 O -4.28692 0.32943 -3.90156 O 3.97234 -0.53876 -1.13585 O -4.27169 0.33464 1.07770 O 7.83531 2.69085 -1.28989 O -8.15585 -2.89555 1.26166 O 7.95797 -2.45042 1.13835 O -8.15626 2.26940 -1.20862 O 11.93834 -0.82589 -1.48748 O -11.95690 0.57366 1.54171 O 11.83592 -0.41537 -6.52780 O -12.17614 0.25661 6.63875 O 0.04223 -2.17105 -4.09358 O -0.30346 2.01781 4.05460 O -0.19340 1.86125 -1.62532 O -0.12519 -2.03604 1.56634 O -0.20107 2.72842 -6.46783 O -0.13832 -2.89604 6.41955 Al 2.17419 0.85271 -4.11963 Al -2.55031 -1.04214 4.03364 Al 6.44970 -3.81549 -6.75837 Al -6.82454 3.68046 6.72606 Al 9.55833 -3.90786 4.07146 Al -9.89818 3.67244 -4.07183 Al 9.29977 0.98745 -4.08065 Al -9.85262 -1.01730 4.03729 Al 5.29553 0.91207 6.70213 Al -5.65527 -1.08907 -6.80427 Al 10.25861 0.69920 6.79802 Al -10.57128 -0.95264 -6.77033 Al 5.23796 -3.81898 -1.38546 Al -5.58130 3.62286 1.31776 Al 2.34194 -3.65239 4.00486 Al -2.72879 3.43257 -4.07938 Al 6.44463 0.73353 1.33138 Al -6.82710 -0.95853 -1.38100 Al 10.21297 -3.83549 -1.32623 Al -10.51881 3.70983 1.31745 Al 1.55982 -3.62846 -6.72100 Al -1.92994 3.46183 6.63212 Al 1.52321 1.06297 1.37069 Al -1.88010 -1.24873 -1.44527 end set nwpw:cif_filename al2o3_opt nwpw simulation_cell lattice_vectors 44.0 0.00 0.0 0.00 9.35 0.0 0.00 0.00 16.2025 ngrid 128 128 128 end xc pbe96 wavefunction_cutoff 100.0 mapping 2 lmfgs end set nwpw:lcao_skip .true. set nwpw:cif_filename al2o3_optx task pspw energy driver maxiter 250 clear lbfgs end task pspw optimize Patrick Nichols Post Doctoral Researcher, NWCHEM group K8-91 Environmental Molecular Sciences Laboratory Pacific Northwest National Lab Richland,WA 99352 -----Original Message----- From: owner-nwchem-users@emsl.pnl.gov [mailto:owner-nwchem-users@emsl.pnl.gov] On Behalf Of Joseph J. BelBruno Sent: Wednesday, June 13, 2007 10:55 AM To: nwchem-users@emsl.pnl.gov Subject: [NWCHEM] Surface Calculations Hi, Does anyone have an input file for a periodic calculation involving a surface (rather than a crystal) that they would be willing to share? I'm sure that my error is something trivial, but I can't seem to get beyond geometry input errors (nwchem detects that two sets of atoms have the same geometry, even though that is not true of the raw geometry file) that must result from incorrect parameters in my "system surface" data block. Thanks for any help you can offer. Joe ************************ Joseph J. BelBruno Professor of Chemistry Dartmouth College Hanover, NH 03755 603-646-2270 Fax; 603-646-3946 www.dartmouth.edu/~jjbchem jjbchem@dartmouth.edu