Let's not guess. I don't think that's correct, because in going from one
unit cell to another there is a translation, which, if you combine unit
cells still has to be represented. I guess technically it's a C-1 screw
axis.
On Tue, Sep 21, 2010 at 2:01 AM, P.Canepa <pc...@kent.ac.uk> wrote:
> 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
> -----------------------------------------------------------
>
>
> ------------------------------------------------------------------------------
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> --
> 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
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> _______________________________________________
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> 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
> _______________________________________________
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> 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
------------------------------------------------------------------------------
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