From owner-nwchem-users@emsl.pnl.gov Wed Sep 8 13:10:22 2004 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.12.10/8.12.10) with ESMTP id i88KALgm020706 for ; Wed, 8 Sep 2004 13:10:21 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id i88KALE6020705 for nwchem-users-outgoing; Wed, 8 Sep 2004 13:10:21 -0700 (PDT) Date: Wed, 08 Sep 2004 16:10:13 -0400 (EDT) From: Edward.J.Sanville@dartmouth.edu (Edward J. Sanville) Subject: Changing NWPW_BASIS_LIBRARY To: nwchem-users@emsl.pnl.gov ("'NWChem Users'") Message-id: <40670178@newvixen.Dartmouth.EDU> MIME-version: 1.0 X-Mailer: BlitzMail=?ISO-8859-1?Q?=AE?= version 2.6.3b23/blitzserv 3.11b11 Content-type: text/plain; charset=iso-8859-1 Content-disposition: inline X-Dartmouth.EDU-MailScanner-Information: Please contact the ISP for more information X-MailScanner: Found to be clean by mailhub2.Dartmouth.EDU X-MailScanner-From: edward.j.sanville@dartmouth.edu Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by odyssey.emsl.pnl.gov id i88KALgm020702 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Hi, I'm trying to run the sample NWChem PSPW file, which is supposed to optimize a Silicon carbide unit cell, and I don't have access to the directory pointed to by NWPW_BASIS_LIBRARY. I was wondering if there's any way to change this directory to another one which I do have access to. It appears that it might be hard-coded to look in a specific directory, here is what the output file says: warning:::::::::::::: from_compile NWPW_BASIS_LIBRARY is: but file does not exist or you do not have access to it ! ------------------------------------------------------------------------ nwpwlibfile: no nwpw library found 0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 41: task pspw optimize ------------------------------------------------------------------------ Edward Sanville Physical Chemistry Graduate Student Dartmouth College Department of Chemistry 1-603-646-9033