UT theoretical chemistry code forum

Thank you once again for your willingness to help, Professor. I will report what happened and how the problem was resolved, with the intention of helping others. * I wasn't using the mixing values (AMIX, BMIX, etc). * IALGO = 38 yields internal ERROR SETYLM_AUG: 63 -66 1353 7 *IALGO = 48 yields inte...

Hey prof. Returning after several successful NEB calculations :) and extensive efforts to resolve the issue shown in attachment -Please take a look. I found this thread https://www.vasp.at/forum/viewtopic.php?f=3&t=10370 where the links suggested by the admin are no longer available. Despite not...

Hi Prof, I went through many threads, and I found one comment of yours that pointed me to what the problem could be. Basically, the initial position was somehow relaxed with a different PREC setting compared to the final position. For the initial position, I accidentally used PREC = Accurate, while ...

Thanks a lot for considering replying this thread, prof. So, I have inserted the OUTCAR from the standard relaxation of the starting point already. Did you mean it or something else? Taking the opportunity, is that a manual way of extracting the individual energies to find the energy barrier? Thanks...

[quote=graeme post_id=25813 time=1696863787 user_id=2]
This is usually due to having different computational settings for the endpoints as compared to the neb images.
[/quote]

Hey prof.

Could you please have a look at this thread?

https://theory.cm.utexas.edu/forum/view ... hp?t=15624

Please :)

I came across the same situation a few days ago. In my case, I redefined the reaction pathway (subdivided it) because I noticed that there were local minima between the starting and ending points.

Did you also use the script nebbarrier.pl to generate the image energies?

Hi everyone, I'm new to VASP and have been trying to do NEB calculation. I was able to go over all steps, but ended up with weird energies. I'll start simple.. please have a look at what I found when used nebbarrier.pl 0 0.000000 0.000000 -0.002801 0 1 0.703065 -447.045935 -1.209352 1 2 1.409051 -44...