From owner-nwchem-users@emsl.pnl.gov Fri Dec 1 14:11:00 2006 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 kB1MAxUn023986 for ; Fri, 1 Dec 2006 14:11:00 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id kB1MAwik023985 for nwchem-users-outgoing-0915; Fri, 1 Dec 2006 14:10:58 -0800 (PST) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-IronPort-AV: i="4.09,486,1157353200"; d="scan'208"; a="13075642:sNHT38537723" 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] NWChem 5.0 failure on example SiC band geom optimization problem Date: Fri, 1 Dec 2006 14:10:54 -0800 Message-ID: <3C9D549F0263E24D92C4F9FA2933260F2A0B73@EMAIL01.pnl.gov> In-Reply-To: X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: [NWCHEM] NWChem 5.0 failure on example SiC band geom optimization problem Thread-Index: AccVWQ7QjBAHXpLFS5ulDIEU6NhjEgAOySFA From: "Nichols, Patrick J" To: "Lev Gelb" , X-OriginalArrivalTime: 01 Dec 2006 22:10:54.0127 (UTC) FILETIME=[91A68BF0:01C71595] Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by odyssey.emsl.pnl.gov id kB1MAtEu023982 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Lev, The code has bug in the file $NCHEM_TOP/src/nwpw/band/lib/psi/cpsi.F The file cpsi.F on line 855 looks like if ((gga.ge.10).or.(gga.lt.100)) then And should be if ((gga.ge.10).and.(gga.lt.100)) then Make this change and recompile (or get a new binary). This should fix the problem. Take Care and Happy Holidays, Pat Nichols -----Original Message----- From: owner-nwchem-users@emsl.pnl.gov [mailto:owner-nwchem-users@emsl.pnl.gov] On Behalf Of Lev Gelb Sent: Friday, December 01, 2006 6:44 AM To: nwchem-users@emsl.pnl.gov Subject: [NWCHEM] NWChem 5.0 failure on example SiC band geom optimization problem Hi - I'm trying to run the SiC crystal optimization band calculation from the NWChem Users' Manual. The exact input file is given below. If I run it with the line: set nwpw:stress_numerical .true. Then it dies with the errors: geom_cart_coords_get: geometry handle invalid 4636033603912859645 geom_cart_coords_get: open geometies: 1 1 geom_cart_coords_get: "geometry" -> "geometry" geom_cart_coords_get: geometries in last accessed data base: 2 geometry driverinitial ------------------------------------------------------------------------ load_cellgeometry: geom cart? 0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 45: task band optimize ------------------------------------------------------------------------ ------------------------------------------------------------------------ There is an error related to the specified geometry If I comment out that line: #set nwpw:stress_numerical .true. Then it dies with a different error: bad gga 0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 45: task band optimize ------------------------------------------------------------------------ ------------------------------------------------------------------------ This error has not yet been assigned to a category Can someone explain what is happening? NB, the PSPW gamma-point optimization of this structure works great. Thanks, --Lev The exact input file is: scratch_dir /scratch/gelb/nwchem permanent_dir /scratch/gelb/nwchem title "SiC 8 atom cubic cell - geometry and unit cell optimization" start SiC #**** Enter the geometry using fractional coordinates **** geometry units au center noautosym noautoz print system crystal lat_a 8.277d0 lat_b 8.277d0 lat_c 8.277d0 alpha 90.0d0 beta 90.0d0 gamma 90.0d0 end Si -0.50000d0 -0.50000d0 -0.50000d0 Si 0.00000d0 0.00000d0 -0.50000d0 Si 0.00000d0 -0.50000d0 0.00000d0 Si -0.50000d0 0.00000d0 0.00000d0 C -0.25000d0 -0.25000d0 -0.25000d0 C 0.25000d0 0.25000d0 -0.25000d0 C 0.25000d0 -0.25000d0 0.25000d0 C -0.25000d0 0.25000d0 0.25000d0 end #***** setup the nwpw gamma point code **** nwpw simulation_cell ngrid 16 16 16 end ewald_ncut 8 monkhorst-pack 2 2 2 end set nwpw:minimizer 2 driver clear maxiter 40 end set includestress .true. set nwpw:stress_numerical .true. task band optimize