Dear all:
I finished several NEB calculations, now I want to plot the Minimum energy path, but I don't know where I can get the value of the reaction coordinate?
I 'm not sure if I understand the meaning of reaction coordinate clearly. Does it mean the distances between the relaxed images and the first image 00? Is there a output file for the value of reaction coordinate? Thanks a lot! Have a nice day!
after the NEB calculation, how to determine the value of reaction coordinate?
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tracy
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after the NEB calculation, how to determine the value of reaction coordinate?
Last edited by tracy on Mon May 11, 2009 10:05 pm, edited 1 time in total.
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tracy
- Newbie
- Posts: 26
- Joined: Fri Aug 22, 2008 5:48 pm
after the NEB calculation, how to determine the value of reaction coordinate?
I finally figured out we can find the values in OUTCAR file
<span class='smallblacktext'>[ Edited Thu May 21 2009, 04:21AM ]</span>
<span class='smallblacktext'>[ Edited Thu May 21 2009, 04:21AM ]</span>
Last edited by tracy on Thu May 21, 2009 2:20 am, edited 1 time in total.