Search found 5 matches

by amishkin
Mon Jun 07, 2021 6:25 pm
Forum: VTSTTools
Topic: What to run after diminit
Replies: 4
Views: 14604

Re: What to run after diminit

Thank you very much!
by amishkin
Sun Jun 06, 2021 7:29 pm
Forum: VTSTTools
Topic: What to run after diminit
Replies: 4
Views: 14604

Re: What to run after diminit

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
by amishkin
Sun Jun 06, 2021 3:21 am
Forum: VTSTTools
Topic: What to run after diminit
Replies: 4
Views: 14604

What to run after diminit

Hello,
What code runs the dimer convergence after it has been created with diminit?
Thanks,
Alec
by amishkin
Sun Jun 06, 2021 2:55 am
Forum: VTSTTools
Topic: Single Image Dimer
Replies: 2
Views: 11267

Re: Single Image Dimer

Thank you for the help!
by amishkin
Fri Jun 04, 2021 2:58 pm
Forum: VTSTTools
Topic: Single Image Dimer
Replies: 2
Views: 11267

Single Image Dimer

Hello,
I was looking at the code for diminit.pl. In the comments of the code, it says that it generates a single-image dimer. If my understanding of the code is correct that means it doesn't make a midpoint but instead uses your original structure and one offset structure. Is that understanding ...