As long as you don't change the structure the symmetry is maintained. That's my guess! To be honest I am also looking for the cell expansion.
-- Please consider the environment before printing this e-mail. Pieremanuele Canepa Room 104 Functional Material Group School of Physical Sciences, Ingram Building, University of Kent, Canterbury, Kent, CT2 7NH United Kingdom e-mail: pc...@kent.ac.uk mobile: +44 (0) 7772-9756456 ----------------------------------------------------------- ________________________________________ From: Robert Hanson [hans...@stolaf.edu] Sent: Tuesday, September 21, 2010 2:42 AM To: jmol-developers@lists.sourceforge.net Subject: Re: [Jmol-developers] supercell option Also, what about the symmetry operations? Wouldn't they have to have totally different values? I'm not certain you can just multiply the unit cell in general and have the same number of symmetry operations. On Mon, Sep 20, 2010 at 8:41 PM, Robert Hanson <hans...@stolaf.edu<mailto:hans...@stolaf.edu>> wrote: Oh, you mean somehow tell it to display multiples of the unit cell instead of the unit cell itself. Yes, I see how that could be useful especially in the case of primitive unit cells. Are we talking just about the display of the unit cell itself, or about the coordinates and all? In other words, do you really want it to display different values for a, b, and c? Do you want {atomno=3}.fxyz and/or {atomno=3}.uxyz to change? Bob On Mon, Sep 20, 2010 at 1:56 PM, P.Canepa <pc...@kent.ac.uk<mailto:pc...@kent.ac.uk>> wrote: It doesn't the cell parameters are always the same as in the {1 1 1}!for instance if my a in the 1 1 1 is 5 in the 2 1 1 has to become 10. I thinks it should be an extra option as user may just want to expand the cell without making the supercell, keeping the original cell parameters. Thanks, Piero -- Please consider the environment before printing this e-mail Pieremanuele Canepa Room 104 Functional Material Group School of Physical Sciences, Ingram Building, University of Kent, Canterbury, Kent, CT2 7NH United Kingdom e-mail: pc...@kent.ac.uk<mailto:pc...@kent.ac.uk> mobile: +44 (0) 7772-9756456 ----------------------------------------------------------- ________________________________________ From: Robert Hanson [hans...@stolaf.edu<mailto:hans...@stolaf.edu>] Sent: Friday, September 17, 2010 5:01 PM To: jmol-developers@lists.sourceforge.net<mailto:jmol-developers@lists.sourceforge.net> Subject: Re: [Jmol-developers] supercell option load "" {2 2 2} works just fine, right? Bob On Fri, Sep 17, 2010 at 2:04 AM, P.Canepa <pc...@kent.ac.uk<mailto:pc...@kent.ac.uk><mailto:pc...@kent.ac.uk<mailto:pc...@kent.ac.uk>>> wrote: Dear all, could be possible to add an option to re-set the dimensions of the cell once you the original cell is manipulated? For instance load "" { 2 2 2} ; the command could be setSupercell ? So then when the structure is esported both the coordinate and the cell parameters are correctely exported. Thanks, Piero -- Please consider the environment before printing this e-mail. Pieremanuele Canepa Room 104 Functional Material Group School of Physical Sciences, Ingram Building, University of Kent, Canterbury, Kent, CT2 7NH United Kingdom e-mail: pc...@kent.ac.uk<mailto:pc...@kent.ac.uk><mailto:pc...@kent.ac.uk<mailto:pc...@kent.ac.uk>> mobile: +44 (0) 7772-9756456 ----------------------------------------------------------- ------------------------------------------------------------------------------ Start uncovering the many advantages of virtual appliances and start using them to simplify application deployment and accelerate your shift to cloud computing. http://p.sf.net/sfu/novell-sfdev2dev _______________________________________________ Jmol-developers mailing list Jmol-developers@lists.sourceforge.net<mailto:Jmol-developers@lists.sourceforge.net><mailto:Jmol-developers@lists.sourceforge.net<mailto:Jmol-developers@lists.sourceforge.net>> https://lists.sourceforge.net/lists/listinfo/jmol-developers -- Robert M. Hanson Professor of Chemistry St. Olaf College 1520 St. Olaf Ave. Northfield, MN 55057 http://www.stolaf.edu/people/hansonr phone: 507-786-3107 If nature does not answer first what we want, it is better to take what answer we get. -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900 ------------------------------------------------------------------------------ Start uncovering the many advantages of virtual appliances and start using them to simplify application deployment and accelerate your shift to cloud computing. http://p.sf.net/sfu/novell-sfdev2dev _______________________________________________ Jmol-developers mailing list Jmol-developers@lists.sourceforge.net<mailto:Jmol-developers@lists.sourceforge.net> https://lists.sourceforge.net/lists/listinfo/jmol-developers -- Robert M. Hanson Professor of Chemistry St. Olaf College 1520 St. Olaf Ave. Northfield, MN 55057 http://www.stolaf.edu/people/hansonr phone: 507-786-3107 If nature does not answer first what we want, it is better to take what answer we get. -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900 -- Robert M. Hanson Professor of Chemistry St. Olaf College 1520 St. Olaf Ave. Northfield, MN 55057 http://www.stolaf.edu/people/hansonr phone: 507-786-3107 If nature does not answer first what we want, it is better to take what answer we get. -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900 ------------------------------------------------------------------------------ Start uncovering the many advantages of virtual appliances and start using them to simplify application deployment and accelerate your shift to cloud computing. http://p.sf.net/sfu/novell-sfdev2dev _______________________________________________ Jmol-developers mailing list Jmol-developers@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-developers
