What to run after diminit

Vasp transition state theory tools

Moderator: moderators

Post Reply
amishkin
Posts: 5
Joined: Fri Jun 04, 2021 2:46 pm

What to run after diminit

Post by amishkin »

Hello,
What code runs the dimer convergence after it has been created with diminit?
Thanks,
Alec
graeme
Site Admin
Posts: 2291
Joined: Tue Apr 26, 2005 4:25 am
Contact:

Re: What to run after diminit

Post by graeme »

These scripts are set up to work with vasp, with our VTSTcode linked in.
amishkin
Posts: 5
Joined: Fri Jun 04, 2021 2:46 pm

Re: What to run after diminit

Post by amishkin »

But isn't there a part of your package that does the dimer convergence? Like calculating the curvature and then rotating the dimer and checking force gradients, etc. I saw in akmc.pl that the GetCurvature is defined but it does not look like it is ever called.
Thanks for the help,
Alec
graeme
Site Admin
Posts: 2291
Joined: Tue Apr 26, 2005 4:25 am
Contact:

Re: What to run after diminit

Post by graeme »

Oh yes, I see, you want to set ICHAIN=2 following the instructions here:
http://theory.cm.utexas.edu/vtsttools/dimer.html
amishkin
Posts: 5
Joined: Fri Jun 04, 2021 2:46 pm

Re: What to run after diminit

Post by amishkin »

Thank you very much!
Post Reply