From owner-nwchem-users@emsl.pnl.gov Tue Feb 21 16:28:38 2006 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 k1M0Scxp025673 for ; Tue, 21 Feb 2006 16:28:38 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id k1M0ScKK025672 for nwchem-users-outgoing-0915; Tue, 21 Feb 2006 16:28:38 -0800 (PST) Date: Tue, 21 Feb 2006 16:28:25 -0800 (PST) From: Tyler Grassman Subject: [NWCHEM] New NWPW features in NWChem 4.7 To: nwchem-users@emsl.pnl.gov Message-id: MIME-version: 1.0 Content-type: TEXT/PLAIN; charset=US-ASCII X-Greylisting: NO DELAY (Trusted relay host); processed by UCSD_GL-v2.1 on mailbox8.ucsd.edu; Tue, 21 February 2006 16:28:31 -0800 (PST) X-MailScanner: PASSED (v1.2.8 25922 k1M0SUa1042486 mailbox8.ucsd.edu) Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk The release notes for NWChem 4.7 mention the implementation of quite a few new features in the NWPW modules (pspw, band, paw) which would be incredibly useful, such as density of states, projected density of states, band structure, PBE0 hybrid functional, etc. However, the manual has no documentation regarding these features, and I haven't been able to quite figure out how to use them looking at the source code. Is there any way to get the documentation for these features (or, at the very least, a rough description of how to call and configure the directives)? Any information would be very helpful and appreciated. Thanks. Regards, Tyler Grassman Dept. of Chemistry University of California, San Diego