two minima without transition state?

Vasp transition state theory tools

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gump_813
Posts: 25
Joined: Sat Mar 14, 2009 3:29 am

two minima without transition state?

Post by gump_813 »

Hi, is it possible that two local minima are not connected by any saddle point?
dano
Posts: 39
Joined: Sat Nov 05, 2005 12:04 am
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Re: two minima without transition state?

Post 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.
ross
Posts: 23
Joined: Mon Apr 06, 2009 1:25 am

Re: two minima without transition state?

Post 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
dano
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Re: two minima without transition state?

Post 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.
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