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
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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: Friday, September 17, 2010 5:01 PM
To: [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]>> 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]>
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
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Start uncovering the many advantages of virtual appliances
and start using them to simplify application deployment and
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