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two minima without transition state?
Posted: Fri Sep 18, 2009 5:28 pm
by gump_813
Hi, is it possible that two local minima are not connected by any saddle point?
Re: two minima without transition state?
Posted: Fri Sep 18, 2009 5:34 pm
by dano
I don't think so. If there is really no saddle try tightening the convergence criteria and see if both minima converge to a single minima.
Re: two minima without transition state?
Posted: Sun Sep 20, 2009 2:31 am
by ross
[quote="dano"]I don't think so. If there is really no saddle try tightening the convergence criteria and see if both minima converge to a single minima.[/quote]
Hi,dano,I also encounter such a problem, they are really minima according to the VASP, and can not converge to one. I use forces(EDIFFG<0) as the convergence criteria. Maybe things will be changed if I turn to EDIFFG>0?
best regards
Ross
Re: two minima without transition state?
Posted: Wed Sep 23, 2009 5:11 pm
by dano
Are all atoms in the system free to move? Could be the same local minima with just a translation or rotation? This would lead to the appearance of two adjacent local minima without a transition state between the two.