How to get the minimum energy path?

Vasp transition state theory tools

Moderator: moderators

Post Reply
kxshan
Posts: 14
Joined: Fri Oct 19, 2007 8:39 am

How to get the minimum energy path?

Post by kxshan »

dear sir
i have got the saddle point using dimer method. how to get the minimum energy path?
graeme
Site Admin
Posts: 2256
Joined: Tue Apr 26, 2005 4:25 am
Contact:

Re: How to get the minimum energy path?

Post by graeme »

You can minimize from two points displaced along the negative mode from the saddle point. The dimmins.pl script can be used to generate these configurations. Using a conservative optimizers (quick-min, for example) with a small MaxMove will give you more resolution along the path, if that's what you want.
Post Reply