What to run after diminit

Vasp transition state theory tools

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amishkin
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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
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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
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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!
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