OK, I have that in now; reducing to P1 exclusively.
On Fri, Sep 24, 2010 at 2:36 PM, P.Canepa <[email protected]> wrote:
> yes I think it is!
>
>
> This is how the supercell works in CRYSTAL
>
>
> A supercell is obtained by defining the new unit cell vectors as linear
> combinations of the
> primitive cell unit vectors (See SUPERCON for crystallographic cell vectors
> reference). The
> point symmetry is defined by the number of symmetry operators in the new
> cell. It may be
> reduced, not increased.
> The new translation vectors b01, b02, b03 are defined in terms of the old
> vectors b1, b2, b3 and of
> the matrix E, read in input by rows, as follows:
> b01 = e11 · b1 + e12 · b2 + e13 · b3
> b02 = e21 · b1 + e22 · b2 + e23 · b3
> b03 = e31 · b1 + e32 · b2 + e33 · b3
> The symmetry is automatically reduced to the point symmetry operators
> without translational
> components and a further reduction of the symmetry is also possible.
>
>
> 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]
> mobile: +44 (0) 7772-9756456
> -----------------------------------------------------------
> ________________________________________
> From: Robert Hanson [[email protected]]
> Sent: Friday, September 24, 2010 5:53 PM
> To: [email protected]
> Subject: [Jmol-users] supercells
>
> OK, I've had a little lesson just now in supercells. (Thank you, Stephen
> Todd!)
>
> I think the command is going to be:
>
> load "myfile.xxx" {2 2 2} supercell "2x, x+y, z"
>
> Now, that will load 8 SUPERCELLS, each which will be constructed based on
> the defined unit cell of the file. (An added UNITCELL parameter would let
> you set that as well.)
>
> --The cell parameters will be changed
> --The symmetry will be set to P1.
> --The same "packed" and other load options will apply here, but to the
> supercell instead of the unit cell itself.
>
> Is it safe to say that the numbers there have to be positive integers? I.E.
> not "-2x, x-y, -z" ?
>
>
> Bob
>
>
>
>
>
> On Fri, Sep 24, 2010 at 10:33 AM, P.Canepa <[email protected]<mailto:
> [email protected]>> wrote:
>
> Dear Bob
>
> OK I would like to have both visualize the supercell construction on the
> screen and export it with the right cell parameter!
>
> We should have also on right corner the parameters and the space group
> updated otherwise the user might be confused!
>
> What do you think ?
>
>
> However XCRYSDEN works out the supercell simply graphically as it's only
> acting on the input for cRYSTAL. Is then crystal which carries out the
> supercell recalculating the internal symmetry.
>
>
> Xcrysden simply write something like that into a input file suitable for
> crystal:
>
> SUPERCEL
> 2 0 0
> 0 2 0
> 0 0 2
>
> I am sorry if I don answer at all your question.
>
> I am pretty busy this time but I am looking forward to develop the outcar
> reader for VASP.
>
> Thank, 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
> -----------------------------------------------------------
> ________________________________________
> From: Robert Hanson [[email protected]<mailto:[email protected]>]
> Sent: Friday, September 24, 2010 4:24 PM
> To: P.Canepa
> Subject: Re: xcrysden supercell
>
> So how can I help you get what you are interested in doing?
>
>
>
> On Fri, Sep 24, 2010 at 10:14 AM, P.Canepa <[email protected]<mailto:
> [email protected]><mailto:[email protected]<mailto:[email protected]>>>
> wrote:
> You are right.
>
> the fractional coordinates don't change you are right!
>
> Thank, Bob
> --
> 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 24, 2010 2:42 PM
> To: P.Canepa
> Subject: xcrysden supercell
>
> Piero,
>
> I'm still trying to understand the supercell business. I see:
>
> http://www.xcrysden.org/doc/crystal.html#__toc__14
>
> Is this what you are talking about? I can't implement xCrysDen here, but I
> think I get the general idea. This seems to me to be more than just a
> "supercell" -- it's a selection of atoms within a certain bounding box
> defined using unit cell axes vectors: {2a, (a+b), c}
>
> Certainly you could do that relatively easily in Jmol already, but it might
> not be obvious at first how to do that.
>
>
> Is that the sort of thing you are after?
>
> Really this should be very easy to do in Jmol right now, and if this is all
> you are after, we could certainly implement a new select WITHIN option for
> this.
>
> In xcrysden, surely, the fractional coordinates don't change, do they?
> How does this relate to your "export" idea. (Export to what, exactly, in
> what format?)
>
> Bob
>
> --
> 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
>
>
>
> --
> 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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--
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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