---------- Forwarded message ----------
From: Robert Hanson <[email protected]>
Date: Sat, Oct 2, 2010 at 1:38 PM
Subject: Re: Odd behaviour of append command
To: Riccardo Sabatini <[email protected]>
For the append you are using {1 1 1}, which does some center-of-geometry
shifting. I think that's what is going on here. It's because those z
coordinates are averaging out so close to 0, but not quite.
But your space group is P1, so there are no symmetry operators, so you can
just use
{555 555 0}
instead, I think. This says, "make no center-of-geometry changes in atom
position"
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
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