[Pw_forum] relaxation and TS

[Masoud Nahali]

Dear PWscf Users

Through the relaxation of a oxygen molecule on a surface by QE4.2, it
dissociated and adsorbed on the surface. The scf energy of each step has
decreased in compared with the previous step until the relaxation completed.
Now, can one say that there is not any TS for O2 dissociation here ? Or is
the reaction spontaneous ? If there was a TS in this procedure (dissociation
and adsorption of O2) would the optimization algorithm of QE4.2 stop the
work or continue ? Any help would be *appreciate*. Many Thanks
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*Masoud Nahali*
*PhD Student of Physical Chemistry
Sharif University of Technology

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