From owner-chemistry@ccl.net Sat Dec 12 00:21:00 2009 From: "Manuel Melle Franco manuelmelle_._gmail.com" To: CCL Subject: CCL:G: SW to calculate spiral symmetry monodimensional systems with ab-initio methods Message-Id: <-40903-091211190832-6652-o0CEAy2tFhwOp781szC+gw+*+server.ccl.net> X-Original-From: Manuel Melle Franco Content-Type: text/plain; charset=ISO-8859-1 Date: Sat, 12 Dec 2009 00:01:41 +0000 MIME-Version: 1.0 Sent to CCL by: Manuel Melle Franco [manuelmelle!A!gmail.com] Dear CCL users, I am studying periodic monodimensional systems with spiral symmetry. So far I have been using periodic LCAO codes that use the symmetry of the system, namely CRYSTAL, and, for testing, g03. If I remember right CRYSTAL manual says that it is not possible to do spiral symmetry and I have never seen such a calculation with gaussian. I was wondering if there is a way to use gaussian or CRYSTAL with spiral symmetry? If not does anybody now about software that would do that? Although I need to do geometry optimizations, the software does not need to have analytical gradients (since my systems are highly symmetric and energies should be cheap enough to do then numerically). Ideas? regards Manuel ____________________________________________________________ Mohandas K. Gandhi often changed his mind publicly. An aide once asked him how he could so freely contradict this week what he had said just last week. The great man replied that it was because this week he knew better. ____________________________________________________________ Manuel Melle-Franco, Investigador Auxiliar do Requimte Chemistry Department Faculty of Sciences University of Porto Rua do Campo Alegre,687 4169-007 Porto Portugal. --------------------------------------------------------- A mind all logic is like a knife all blade. It makes the hand bleed that uses it. Rabindranath Tagore --------------------------------------------------------- Sent from Porto, 13, Portugal From owner-chemistry@ccl.net Sat Dec 12 11:34:00 2009 From: "Derek Stewart stewart:-:cnf.cornell.edu" To: CCL Subject: CCL:G: SW to calculate spiral symmetry monodimensional systems with ab-initio methods Message-Id: <-40904-091212113131-3723-wi47wHlGVshWe6S2xH7wtg*o*server.ccl.net> X-Original-From: Derek Stewart Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sat, 12 Dec 2009 11:31:03 -0500 MIME-Version: 1.0 Sent to CCL by: Derek Stewart [stewart[*]cnf.cornell.edu] Hi Manuel, You should investigate the FLAPW code, FLEUR, developed by Stefan Blugel's group. I know that Yuriy Mokrousov added in the ability to look at one dimensional systems based on the their spiral symmetry. I have tried this out for some coaxial palladium nanowires a while back and it works quite nicely. You can find details about the code at: http://www.flapw.de It is free to use after registration. And the following paper can provide you with more details on their approach. "Full-potential linearized augmented plane-wave method for one-dimensional systems: Gold nanowire and iron monowires in a gold tube". Y. Mokrousov, G. Bihlmayer, and S. Blugel, Phys. Rev. B, 72 045402 (2005) http://dx.doi.org/10.1103/PhysRevB.72.045402 Best regards, Derek ################################ Derek Stewart, Ph. D. Senior Research Associate ** New Webpage ** http://sites.google.com/site/dft4nano/ 250 Duffield Hall Cornell Nanoscale Facility (CNF) Ithaca, NY 14853 stewart (at) cnf.cornell.edu (607) 255-2856 Manuel Melle Franco manuelmelle_._gmail.com wrote: > Sent to CCL by: Manuel Melle Franco [manuelmelle!A!gmail.com] > Dear CCL users, > > I am studying periodic monodimensional systems with spiral symmetry. > So far I have been using periodic LCAO codes that use the symmetry of > the system, namely CRYSTAL, and, for testing, g03. > > If I remember right CRYSTAL manual says that it is not possible to do > spiral symmetry and I have never seen such a calculation with > gaussian. I was wondering if there is a way to use gaussian or > CRYSTAL with spiral symmetry? > > If not does anybody now about software that would do that? Although > I need to do geometry optimizations, the software does not need to > have analytical gradients (since my systems are highly symmetric and > energies should be cheap enough to do then numerically). > > Ideas? > > regards > > Manuel > > ____________________________________________________________ > > Mohandas K. Gandhi often changed his mind publicly. An aide once asked > him how he could so freely contradict this week what he had said just > last week. The great man replied that it was because this week he knew > better. > > ____________________________________________________________ > > Manuel Melle-Franco, > Investigador Auxiliar do Requimte > Chemistry Department > Faculty of Sciences > University of Porto > Rua do Campo Alegre,687 > 4169-007 Porto > Portugal. > --------------------------------------------------------- > > A mind all logic is like a knife all blade. It makes the hand bleed > that uses it. > Rabindranath Tagore > > --------------------------------------------------------- > Sent from Porto, 13, Portugal> > > > > > From owner-chemistry@ccl.net Sat Dec 12 18:04:01 2009 From: "shaaban Elroby elroby74 . gmail.com" To: CCL Subject: CCL: dispersion corrected DFT Message-Id: <-40905-091212063828-13711-s1IX5cMDFZm75DtspiowMQ=-=server.ccl.net> X-Original-From: shaaban Elroby Content-Type: multipart/alternative; boundary=00504502d2574ce152047a858d65 Date: Sat, 12 Dec 2009 13:32:06 +0300 MIME-Version: 1.0 Sent to CCL by: shaaban Elroby [elroby74[-]gmail.com] --00504502d2574ce152047a858d65 Content-Type: text/plain; charset=ISO-8859-1 Hi, With which Keyword we can carry out dispersion corrected DFT with the Games software. Thanks -- Dr. Shabaan Ali K. Elroby Chemistry Department Faculty of Science King Abdul-Aziz University P. O. Box 80225 Jeddah 21589 Saudi Arabia Fax +02-695 2292 mobile: 0592749674 E-mail:Elroby74!A!gmail.com E-mail: Skamel!A!kau.edu.sa www.kau.edu.sa/Skamel --00504502d2574ce152047a858d65 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable

Hi,
With which Keyword we can carry out dispersion c= orrected DFT with the Games software.
Thanks

--
Dr. Shabaan Ali K. Elroby
Chemistry Department
Faculty of = Science
King Abdul-Aziz University
P. O. Box 80225
Jeddah 21589 =
Saudi Arabia
Fax +02-695 2292
mobile: 0592749674
E-mail:Elroby74!A!gmail.com =A0
E-mail: Skamel!A!kau.edu.sa =A0
<= a href=3D"http://www.kau.edu.sa/Skamel">www.kau.edu.sa/Skamel

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