From owner-nwchem-users@emsl.pnl.gov Wed Jan 25 17:04:09 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 k0Q149pA015101 for ; Wed, 25 Jan 2006 17:04:09 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id k0Q148CW015100 for nwchem-users-outgoing-0915; Wed, 25 Jan 2006 17:04:08 -0800 (PST) Date: Wed, 25 Jan 2006 17:03:48 -0800 From: "Bylaska, Eric J" Subject: RE: [NWCHEM] To: "Vasiliy S. Znamenskiy" , NWChem users mailing list Message-id: MIME-version: 1.0 X-MIMEOLE: Produced By Microsoft Exchange V6.5.7226.0 Content-type: text/plain; charset=us-ascii Thread-Topic: [NWCHEM] Thread-Index: AcYh4RkgR1zKYLIkQt69sXrJ/bR9jwAMaz7g Content-class: urn:content-classes:message X-MS-Has-Attach: X-MS-TNEF-Correlator: X-OriginalArrivalTime: 26 Jan 2006 01:03:49.0489 (UTC) FILETIME=[5DCAA610:01C62214] Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by odyssey.emsl.pnl.gov id k0Q148pA015097 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Vasiliy, Try putting Fei in the Car-Parrinello input block, i.e. pspw .... Car-Parrinello ... Fei end ... end an output file "FEI" will be generated. At the end of each outerloop iteration the following is written to "FEI" write(35,100) nion write(35,101) E write(35,102) lattice_unita(1,1), > lattice_unita(2,2), > lattice_unita(3,3) do ii=1,nion write(35,103) ii, > ion_rion(1,ii),ion_rion(2,ii),ion_rion(3,ii), > ion_fion(1,ii),ion_fion(2,ii),ion_fion(3,ii) end do call util_flush(35) end if 100 format(I8) 101 format(F20.6) 102 format(3F10.5) 103 format(I5,6F10.5) Eric Bylaska -----Original Message----- From: owner-nwchem-developers@emsl.pnl.gov [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of Vasiliy S. Znamenskiy Sent: Wednesday, January 25, 2006 10:56 AM To: NWChem users mailing list Subject: [NWCHEM] Hi, I didn't find how can I print/write nuclear forces during Car-Parrinello simulations. Vasiliy S. Znamenskiy Cell Phone: 1(917)532-4377 Work Phone: 1(212)650-6034 Fax: 1(212)650-6107 Marshak Science Building J-1130 Convent Avenue & 138th Stret New York, New York 10031 http://web.sci.ccny.cuny.edu/~znamensk