How to plot MEP?

Vasp transition state theory tools

Moderator: moderators

Post Reply
drgao
Posts: 9
Joined: Sun Apr 15, 2012 9:23 pm

How to plot MEP?

Post by drgao »

Hi everybody,

Should I include the energies of the initial and final stable states when plotting the curve of minimum energy path? Sometimes the curve will not smooth at the two ends if the initial and final energies are included.

Thanks a lot
graeme
Site Admin
Posts: 2276
Joined: Tue Apr 26, 2005 4:25 am
Contact:

Re: How to plot MEP?

Post by graeme »

Yes, if something is not smooth around the endpoints, you should figure out why. For example, make sure that you used exactly the same calculation parameters at the endpoints. Also, if the MEP dips down to a lower energy between an endpoint and the first moving image, make sure that the endpoint is fully minimized. This is particularly important when calculating barriers.
drgao
Posts: 9
Joined: Sun Apr 15, 2012 9:23 pm

Re: How to plot MEP?

Post by drgao »

Thanks very much, graeme.
Post Reply