In the Zr example in the ZIP file, the unit cell for the cube DAT file is
rotated 30 degrees along the {0 0 0} {1 1 1/1} axis relative to the
coordinate data. Why do you think that is?
Can you send the input coordinates?
It's possible that we need to rotate the primitive cell, though I thought we
had that all worked out. In other cases, do you see a problem with primitive
cell vs conventional rotation?
The other issue is simply that you have to remember that surfaces depend
upon nearby atoms. So you must load a full {444 666 1} set of atoms and then
build the surface from that. Or you could use the RANGE keyword:
load "file.out" 2 {444 666 1} range 5.0
This just loads the second model (not all 326!) and only atoms within 5.0
angstroms of cell 555. That should be enough. Then use
isosurface slab unitcell vdw
isosurface lattice {2 2 2}
Bob
On Tue, Aug 10, 2010 at 9:14 AM, P.Canepa <[email protected]> wrote:
>
> Dear Bob,
>
> I tried recently to use the function isosurface lattice {2 2 2} once having
> load up my periodic structures. This work well for cubic systems but not for
> hexagonal such as this in the zip file I attached you.
> Could you have a try? This fail on the romobhedral lattice too. In fact if
> you load the file hematite.out available on the repository online and you
> try to do isosurface slab unitcell VDW; isosurface lattice { 2 2 2} you
> won't see a proper fit between the replications generated.
> 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
> -----------------------------------------------------------
--
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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