What do you mean "not stable"?
I have made O3 molecule calculation with pwscf months ago. Nothing weird.
The obtained bond length is about 1.44A, slightly larger than O2's(which is
1.23A)
Also, spin polarization has no effect in this case.
Jin Zhang
On 2/6/07, You Lin <[EMAIL PROTECTED]> 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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Dept. of Physics, Peking University
Beijing, P.R.China
Phone: 86-10-62753190
