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> 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> 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
>> mobile: +44 (0) 7772-9756456
>> -----------------------------------------------------------
>> ________________________________________
>> From: Robert Hanson [hans...@stolaf.edu]
>> Sent: Friday, September 17, 2010 5:01 PM
>> To: 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>> 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>
>> mobile: +44 (0) 7772-9756456
>> -----------------------------------------------------------
>>
>>
>> ------------------------------------------------------------------------------
>> Start uncovering the many advantages of virtual appliances
>> and start using them to simplify application deployment and
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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.
>> http://p.sf.net/sfu/novell-sfdev2dev
>> _______________________________________________
>> Jmol-developers mailing list
>> 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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