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Hello,

I have encountered a strange problem doing a standard relaxation of the oxygen dimer. The energy wildly jumps and ultimately the dimer dissociates. Any idea why?

Thanks for your help

Stefan Wippermann

P. S.: Where can the program "morse" be found?

probably either
-- the electronic steps are not well converged before the forces are calculated, and the forces are not reasonable therefore EDIFF should be at least 10-6 (please check this)
or
-- the starting geometry is not reasonable (eg. far too short bond length).
-- please also mind that O2 is magnetic in its ground state, so you have to set ISPIN=2
-- morse is not distributed by us, please check the web where you can find it