Have you tried spin polarized calculation?
O3 should have considerable amount of radical character.
Haitao
You Lin wrote:
Dear collegues:
I was trying to run relaxation on ozone(O3) molecule. Looks like it is
not stable. I have tried both the LDA and GGA pseudo-potentials found
on siesta website. I set everything default. The molecule always seem
to dissemble.
Could somebody please point out what I might be wrong?
Thanks,
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Physics explains everything!
-- You Lin
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You Lin
Department of Physics
University of South Florida
4202 East Fowler Avenue
Tampa, FL 33620
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Tel: (813) 974-8233 [Office]
Fax: (813) 974-5813
Homepage: http://shell.cas.usf.edu/~ylin
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