Disabling Symmetry III
seth carlton olsen
solsen at students.uiuc.edu
Fri Dec 10 05:18:10 GMT 1999
C1 symmetry is chosen by the program for the job in question.
However, what mainly confused me was that it did not display the "Symmetry
will not be used" statement that normally indicates that nosym is being
recognized. In retrospect, the job in question might not be the best
example. A geometry optimization might be a more useful one. Without
seeing the signal line in the output, I was wondering if the program would
automatically detect a higher symmetry if during the optimization the
configuration passed through a region of higher symmetry, and then get
trapped in that symmetry group. Also, it's clear that the program is
taking different paths when I run the two examples here, as one output has
the above-mentioned statement in it and the other does not, at least when
they're run here.
The greater part of the problems I hinted at before have been
investigated and found not to be due to this symmetry disabling issue.
However, the geometry optimization question is still of interest to me.
I'm working on a double ring structure that is just slightly nonplanar,
and it seems quite possible that it might pass through a planar
configuration during optimization. Would the program change it's symmetry
assignment if that happened?
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