Single Image Dimer

Vasp transition state theory tools

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amishkin
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Joined: Fri Jun 04, 2021 2:46 pm

Single Image Dimer

Post by amishkin »

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 correct and if so, which reference goes through this method?
Thank you,
Alec
graeme
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Re: Single Image Dimer

Post by graeme »

Hi Alec,
That script will generate a POSCAR configuration at the center of the dimer and then a direction along the dimer in the DISPLACECAR_sp file. So to say this a different way, the dimer will be centered at the POSCAR and aligned along the unit vector in DISPLACECAR_sp.
amishkin
Posts: 5
Joined: Fri Jun 04, 2021 2:46 pm

Re: Single Image Dimer

Post by amishkin »

Thank you for the help!
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