Well, the point is that that's a huge problem. Because Jmol already uses the
symmetry elements found in the file to construct the model. I guess we could
add additional screw axes, but that would break the relationship between the
model and the file. So a general solution is not easy to see.
Tell me more exactly what you would like this "supercell" business to do.
Q: Are we just talking about the numbers in the upper left corner and the
outline of the unit cell?
Q: What should {atomno=3}.fxyz to report?
Q: What should {atomno=3}.uxyz to report?
Q: What should draw intersection unitcell hkl {2 2 2} do?
Q: What should isosurface slab unitcell do?
Q: What would we do with all the symmetry operators? They are defined in
terms of the simple unit cell.
Q: What would we do about the additional symmetry operators that would be
created?
All these need to be answered in order to understand the implications of
changing the unit cell dimensions.
Bob
On Tue, Sep 21, 2010 at 7:04 AM, P.Canepa <[email protected]> wrote:
> Yes there is a screw axis!
> --
> 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: [email protected]
> mobile: +44 (0) 7772-9756456
> -----------------------------------------------------------
> ________________________________________
> From: Robert Hanson [[email protected]]
> Sent: Tuesday, September 21, 2010 12:52 PM
> To: [email protected]
> Subject: Re: [Jmol-developers] supercell option
>
> 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 <[email protected]<mailto:
> [email protected]>> 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: [email protected]<mailto:[email protected]>
> mobile: +44 (0) 7772-9756456
> -----------------------------------------------------------
> ________________________________________
> From: Robert Hanson [[email protected]<mailto:[email protected]>]
> Sent: Tuesday, September 21, 2010 2:42 AM
> To: [email protected]<mailto:
> [email protected]>
> 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 <[email protected]<mailto:
> [email protected]><mailto:[email protected]<mailto:[email protected]>>>
> 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 <[email protected]<mailto:
> [email protected]><mailto:[email protected]<mailto:[email protected]>>>
> 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: [email protected]<mailto:[email protected]><mailto:[email protected]
> <mailto:[email protected]>>
> mobile: +44 (0) 7772-9756456
> -----------------------------------------------------------
> ________________________________________
> From: Robert Hanson [[email protected]<mailto:[email protected]><mailto:
> [email protected]<mailto:[email protected]>>]
> Sent: Friday, September 17, 2010 5:01 PM
> To: [email protected]<mailto:
> [email protected]><mailto:
> [email protected]<mailto:
> [email protected]>>
> 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 <[email protected]<mailto:
> [email protected]><mailto:[email protected]<mailto:[email protected]
> >><mailto:[email protected]<mailto:[email protected]><mailto:
> [email protected]<mailto:[email protected]>>>> 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: [email protected]<mailto:[email protected]><mailto:[email protected]
> <mailto:[email protected]>><mailto:[email protected]<mailto:[email protected]
> ><mailto:[email protected]<mailto:[email protected]>>>
> mobile: +44 (0) 7772-9756456
> -----------------------------------------------------------
>
>
> ------------------------------------------------------------------------------
> Start uncovering the many advantages of virtual appliances
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> [email protected]<mailto:
> [email protected]>>>
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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
> accelerate your shift to cloud computing.
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> _______________________________________________
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> [email protected]<mailto:
> [email protected]><mailto:
> [email protected]<mailto:
> [email protected]>>
> 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
> [email protected]<mailto:
> [email protected]>
> 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
> [email protected]
> 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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