VASP Forum

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.

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

Thank you for sharing this, Alex.

Best Regards,
Manoj