finding multiple saddle points in one run

Vasp transition state theory tools

Moderator: moderators

Post Reply
hakuna
Posts: 54
Joined: Sat Oct 29, 2005 12:52 am

finding multiple saddle points in one run

Post by hakuna »

Dear the CI-NEB user:
is it fully reasonable to find the reaction path with multiple saddle points in one CI-NEB run ?
just like the that shown in the following figure attacheched
Attachments
mul-sadle point.jpg
mul-sadle point.jpg (60.88 KiB) Viewed 8792 times
graeme
Site Admin
Posts: 1999
Joined: Tue Apr 26, 2005 4:25 am
Contact:

Re: finding multiple saddle points in one run

Post by graeme »

By default, the climbing image will converge to the highest energy saddle. We recommend breaking up your path into segments to find other saddles. You can also run a min-mode following calculation to rigorously converge to the intermediate saddles along the path.
hakuna
Posts: 54
Joined: Sat Oct 29, 2005 12:52 am

Re: finding multiple saddle points in one run

Post by hakuna »

thank you profesor! by the way, how can we run "a min-mode following calculation"?
graeme
Site Admin
Posts: 1999
Joined: Tue Apr 26, 2005 4:25 am
Contact:

Re: finding multiple saddle points in one run

Post by graeme »

The dimer min-mode following method is implemented in the VTST code. We have a neb2dim.pl script will will interpolate to the highest point along an NEB calculation and also estimate the minimum mode. You can use the geometry of any local maximum along the path to do a local search for a saddle point using this method.
hakuna
Posts: 54
Joined: Sat Oct 29, 2005 12:52 am

Re: finding multiple saddle points in one run

Post by hakuna »

thank you professor, thank you for the detailed explation
Post Reply