UT theoretical chemistry code forum

You need to reorder the atoms between your initial and final states so that only one atom is moving, rather than half of them.

it looks reasonable

ok, so use those endpoints.

it should work with updates in these two files. (just remove the .txt and put the files in your vtstscripts dir)

Take image 01 and 05 and rerelax them with ISYM=0 to make sure that you have the lowest energy endstates.

Try turning symmetry off for your endpoints. (ISYM=0)

No, the drop in energy between the band images and the endpoints (likely) indicates that you have different settings in the two calculations. If you post the full calculations of both the endpoints and the NEB, I can take a look and see what's going on.

Vesta is correct; I will fix our script and report back when it is done.

If you can post the files and tell me which atoms you are looking at, I should be able to debug the problem.

I can't really make much sense of this from the three files. I can see that the forces are dropping nicely, which is good. And if this is a climbing image NEB calculation, you can certainly have the energy of an image increase as it climbs up towards the saddle. I don't see anything wrong, but like ...

Well, it's not really the barrier; your final state is 3 eV above your initial state. It's also not clear to me that your final state is fully relaxed, but again, if you have a final state that is 3 eV above your initial state, the barrier will be at least that high.

You can certainly add more images by interpolation. It is best if you can try to keep equal spacing, so for example, going from a 4 image to a 9 image calculation. You can always keep the climbing image on.

In vasp the communication between NEB images is by MPI, and so you are stuck with at least as many MPI ranks as images. It is, however, possible to run the NEB through ASE (and with our TSASE extension for the SSNEB) with vasp as a calculator. For that, ASE will just run each image one after the oth...

I have a long answer that doesn't really answer your question. First, there is no need to rotate the cell as that will be done internally. Unfortunately, it is hard to debug the hanging problem. I don't see it on our machines. My one thought is an MPI wait timeout, but that's just a guess. I do have...

I can't tell if this is spam; you can download the scripts from: http://theory.cm.utexas.edu/vtsttools/scripts.html