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?
Oxygen dimer
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Oxygen dimer
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
-- 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
Last edited by admin on Thu Oct 23, 2008 10:12 am, edited 1 time in total.