From owner-nwchem-users@emsl.pnl.gov Wed Sep 24 07:05:19 2008 Received: from odyssey.emsl.pnl.gov (localhost.pnl.gov [127.0.0.1]) by odyssey.emsl.pnl.gov (8.14.1/8.14.1) with ESMTP id m8OE5IOK026942 for ; Wed, 24 Sep 2008 07:05:19 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id m8OE5ImL026941 for nwchem-users-outgoing-0915; Wed, 24 Sep 2008 07:05:18 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-IronPort-AV: E=Sophos;i="4.33,300,1220252400"; d="scan'208";a="58236243" 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" Content-Transfer-Encoding: quoted-printable Subject: RE: [NWCHEM] point charges_NWChem 5.1 Date: Wed, 24 Sep 2008 07:05:15 -0700 Message-ID: In-Reply-To: <8CEE05F41A7147F4B988D57F1E4B74CB.MAI@isn.cnr.it> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: [NWCHEM] point charges_NWChem 5.1 Thread-Index: AckeTGnb2YnGUMG3RhiccxUeOYci3gAAe8Vw References: <8CEE05F41A7147F4B988D57F1E4B74CB.MAI@isn.cnr.it> From: "Govind, Niri" To: , X-OriginalArrivalTime: 24 Sep 2008 14:05:16.0814 (UTC) FILETIME=[9255AAE0:01C91E4E] Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Hi Giorgio, Can you send us your input file ? Best, -Niri=20 -----Original Message----- From: owner-nwchem-users@emsl.pnl.gov [mailto:owner-nwchem-users@emsl.pnl.gov] On Behalf Of g.deluca@itm.cnr.it Sent: Wednesday, September 24, 2008 6:35 AM To: nwchem-users@emsl.pnl.gov Subject: [NWCHEM] point charges_NWChem 5.1 Dear all,=20 I am trying to run a DFT energy calculation of a cation embedded in 162 point charges with NWChem 5.1. I obtain the attached error message: NWChem DFT Module =20 Caching 1-el integrals =20 ------------------------------------------------------------------------ dft_inpana: non-integral # of electrons ? 0 =20 ------------------------------------------------------------------------ dft_inpana: non-integral # of electrons ? 0 =20 ------------------------------------------------------------------------ dft_inpana: non-integral # of electrons ? 0 =20 ------------------------------------------------------------------------ dft_inpana: non-integral # of electrons ? 0 =20 ------------------------------------------------------------------------ Is any information available? Can someone suggest a solution Thanks in advance. Giorgio PS. I obtain another error with NWChem 4.7 and 5.0, that is: RDINPUT: Too many types of atoms. =20 ------------------------------------------------------------------------ rdinput: raise dft_ntags_bsmx 2 =20 ------------------------------------------------------------------------ RDINPUT: Too many types of atoms. rdinput: raise dft_ntags_bsmx 2 =20 ------------------------------------------------------------------------ G. De Luca, PhD Research Institute on Membrane Technology, ITM-CNR c/o University of Calabria - Via P. Bucci, Cubo 17/C My Expertise Terms: Electronic structures / ab initio and DFT calculations Clusters-metal and Molecules Interfaces-membranes, Solids-porous-zeolites 87030 Rende (CS) - Italy Ph.: +39 0984-492027 Fax: +39 0984-402103 e-mail: g.deluca@itm.cnr.it, homepage: www.itm.cnr.it=20