Queries about input and output files, running specific calculations, etc.
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manoj_wijesingha
- Newbie
- Posts: 48
- Joined: Wed Sep 21, 2022 6:52 pm
#1
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by manoj_wijesingha » Wed Jul 30, 2025 1:28 pm
Dear Colleague,
I was able to run IDM and IRC simulations successfully. In the IRC process, when I was optimizing the antiparallel direction of IRC (-1: reactants), it was optimized to the product end (similar to the parallel direction). In this way, -1 reached to product end and +1 reached to reactants, which means this was happening vice versa. I need to run the IRC antiparallel direction (-1) to reach the reactants, and the parallel direction (+1) to reach the products. Would you kindly consider this request and what should I do for this (Is it possible to use +1 direction data to show reactants end in the IRC path, especially IRC plot)?
Thank you.
Best Regards,
Manoj.
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ahampel
- Global Moderator
- Posts: 197
- Joined: Tue Feb 16, 2016 11:41 am
#2
Post
by ahampel » Thu Jul 31, 2025 7:14 am
Dear Manoj,
do I understand correctly that everything works correctly but you would wish just to switch that -1 corresponds to the reactant and +1 to the product end?
If I understand the implementation correctly this is currently not possible in VASP as the calculation just follows a numerically determined phonon mode. See also this post here: https://vasp.at/forum/viewtopic.php?t=19861#p29766 . This means that the direction +/-1 are chosen arbitrarily by the phase of the determined phonon eigenmode. Is there a problem in simply flipping your x-axis when post-processing? I am not sure if it is easy to know for the code what should be reactant and what product without user intervention.
Best,
Alex