From chemistry-request@server.ccl.net Mon Jun 3 07:50:55 2002 Received: from ns1.tudelft.nl ([130.161.180.1]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g53BotC17766 for ; Mon, 3 Jun 2002 07:50:55 -0400 Received: from CONVERSION-DAEMON.mailhost2.tudelft.nl by mailhost2.tudelft.nl (PMDF V6.0-025 #40925) id <0GX400701OT60Z@mailhost2.tudelft.nl> for chemistry@ccl.net; Mon, 03 Jun 2002 13:48:44 +0200 (MEST) Received: from listserv.tudelft.nl (listserv.tudelft.nl [130.161.180.33]) by mailhost2.tudelft.nl (PMDF V6.0-025 #40925) with ESMTP id <0GX4002KFOT67L@mailhost2.tudelft.nl> for chemistry@ccl.net; Mon, 03 Jun 2002 13:48:42 +0200 (MEST) Received: from stm-ltc2.dct.tudelft.nl (stm-ltc2.dct.tudelft.nl [130.161.196.198]) by listserv.tudelft.nl (8.10.2+Sun/8.10.2) with ESMTP id g53Bmc312207 for ; Mon, 03 Jun 2002 13:48:42 +0200 (MEST) Received: from STM-LTC2/SpoolDir by stm-ltc2.dct.tudelft.nl (Mercury 1.47) ; Mon, 03 Jun 2002 13:48:41 +0000 (MET-1MEST) Received: from SpoolDir by STM-LTC2 (Mercury 1.47); Mon, 03 Jun 2002 13:48:32 +0000 (MET-1MEST) Date: Mon, 03 Jun 2002 13:48:31 +0200 From: Martijn Zwijnenburg Subject: Summary: Periodic DFT To: chemistry@ccl.net Message-id: <3CFB738F.6991.8AF1EBF6@localhost> MIME-version: 1.0 X-Mailer: Pegasus Mail for Win32 (v3.12c) Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Priority: normal Hi, Last week I asked a question about a good book on periodic DFT and here I summarize the answers. Thanks to everybody who replied, I got so many replies that I can't thank everybody individually. Most named sources of information were the article by Payne et al in Reviews of Modern Physics (M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias and J.D. Joannopoulos, Reviews in Modern Physics, 64, 4, 1992) and the book by David J. Singh (D.J. Singh, "Planewaves, Pseudopotentials and the LAPW method, Kluwer Academic Publishers). Furthermore people recommend the bookchapter on Carr-Parinelo methods by Dominik Marx (to be found at http://www.fz-juelich.de/nic-series/Volume1/marx.pdf) and the following papers: "Soft self-consistent pseudopotentials in a generalized eigenvalue formalism" Phys Rev B 41 7892-7895 (1990) & "Unified Approach for Molecular Dynamics and Density-Functional Theory" Phys. Rev Lett 55 2471 (1985) & The density functional formalism, its applications and prospects" Rev Mod Phys 61,689 (1989) & "Linear-scaling density-functional-theory technique: The density-matrixapproach" Phys Rev B 53 7147 (1996). Cheers, Martijn Original question: Hi, After having some background in molecular DFT calculations I'm now starting to do some periodic (plane wave) DFT calculations. However, I haven't been able to find a book which treats periodic DFT calcualtions in any detail (plane wave basis sets/ pseudo potentials/ augmented spherical wave basis sets/ ultrasoft potentials/ mixing etc.). So I would like to ask if somebody could advise me a book on this subject. Regards, Martijn ------------------------------------------------------------------------- Martijn Zwijnenburg Lab. of Applied Organic Chemistry and Catalysis Delft University of Technology Julianalaan 136 2628 BL Delft The Netherlands Tel: 0031-(0)152782691 Fax: 0031-(0)152784700 e-mail: M.A.Zwijnenburg@tnw.tudelft.nl web page: http://come.to/tock From chemistry-request@server.ccl.net Mon Jun 3 21:08:20 2002 Received: from biosino.org ([202.127.18.238]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g5418IC17506 for ; Mon, 3 Jun 2002 21:08:19 -0400 Received: from mao [202.127.18.233] by biosino.org (SMTPD32-6.04) id A2FF289E0184; Tue, 04 Jun 2002 09:08:15 +0800 Date: Tue, 4 Jun 2002 9:10:37 +0800 From: "xmao@biosino.org" To: "chemistry@ccl.net" Subject: question about ZMAT in GAMESS-US X-mailer: FoxMail 3.1 [cn] Mime-Version: 1.0 Content-Type: text/plain; charset="GB2312" Content-Transfer-Encoding: 7bit Message-Id: <200206040908991.SM00279@mao> Dear Everyone: Here is a question about the $ZMAT in gamess-us. In the input.txt, there is a example about how to set the IZMAT, but I do not understand what it means. It seems that it is different from the Zmatrix in the $data field. I wish you could give me some detailed explanation about it. Thanks in advance. ------------------- a nonliner triatomic(atom 2 in the middle), The IZMAT(1)=1,1,2 2,1,2,3 1,2,3. ---------------- Best Regards, mao