Search found 5 matches
- 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!
- 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
Thanks for the help,
Alec
- 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
What code runs the dimer convergence after it has been created with diminit?
Thanks,
Alec
- 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!
- 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 ...
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 ...