UT theoretical chemistry code forum

Dear Prof. Graeme,

Currently, I am running a Climbing NEB simulation on case hydrogen dissociation in a cobalt-promoted molybdenum disulfide catalyst. However, the calculation never converges but does not diverge either because when I use the nebefs.pl script, it shows that the forces do not have a change and always remain at 0. I have reviewed previous questions with the same case, and the problem is always the positions of the atoms, but I have already reviewed the movie and the position of the atoms in my structure remain the same.

Attached below are the folders.

Thank you

First, it does not seem that you have our vtstcode linked into your vasp binary. You can grep your OUTCAR for VTST to check.

Second, there are no OUTCAR files in the calculation directories that you posted, and so I can not see what is wrong with the calculation.

Dear Prof. Graeme,

I apologize for not attaching the files with their respective OUTPUT

Attached below are the folders.

Thank you

Ok, so again, you need our VTSTcode linked into your vasp binary. Right now, your code does not know about the climbing image NEB or any IOPT settings. In fact, all it is doing is quickmin (IBRION=3) with a zero time step ... which is nothing.

Download here: https://theory.cm.utexas.edu/vtsttools/download.html

Instructions are provided here: https://theory.cm.utexas.edu/vtsttools/ ... ation.html

Indeed, I had that problem, but I have already been able to perform some NEB calculations, thank you for your collaboration.

On the other hand, I have started doing these types of calculations with other intermediaries that I am running, however, in this system there is a diffusion of hydrogen towards the sulfur molecule and when I make the movie, everything looks very good, but when I review the files of the simulation to re-run the calculation because it has not converged due to a time limit on the server, the images take a different path that does not correspond to the movie that was initially generated. I would have thought that one of the initial images generated by the nebmake.pl script, image 3 or 4 would be the TS, instead the new images have been totally modified. I would appreciate if you could suggest a solution so that this does not occur.