Ok there are many of those.
What I would like to have is one command which expand the cell, position and
particularly the cell parameters. The problem is not Jmol itself. The problem
is when I want to export the supercell with the right number of atoms and
especially the right cell parameter.
GDIS, moldraw , XCrysDEN. You can also create those with CRYSTAL, CASTEP
etc....
Thanks.
--
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 24, 2010 12:05 PM
To: jmol-developers@lists.sourceforge.net
Subject: Re: [Jmol-developers] supercell option
Piero,
I need you to be clear about WHY you want this supercell option.
Right now Jmol allows visualization of a supercell in a traditional, standard
way -- by allowing you to load multiples of the unit cell, including multiples
of the primitive cell.
Can you tell me what you would like to do that Jmol can't do already?
If it is a matter of coordinates, you could always define properties
property_sx, property_sy, and property_sz for all the atoms that sets the
"fractional" coordinates to whatever you desire.
{*}.property_sx = (for i; {*};i.fx/10)
{*}.property_sy = (for i; {*};i.fy/10)
{*}.property_sz = (for i; {*};i.fz/10)
If it is in relation to display, you could always just create your own "unit
supercell" using the DRAW command.
draw scx {0 0 0} {10/1 0 0}
draw scy {0 0 0} {0 10/1 0}
draw scz {0 0 0} {0 0 10/1}
etc., and you can turn these on and off as a set:
draw sc* off
draw sc* on
If it is in relation to axes, you can always scale those (though maybe not
independently; but we could fix that).
axes scale 10
All of this could be put into functions in a nice little "macro" package that
you could call up whenever you need to do this.
Is there something else you are wanting to do with this supercell idea?
Also, can you point me to other software that does what you are suggesting we
do?
Thanks,
Bob
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